(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol;benzyl N-[7-[(2'R,3aR,4R,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-oxolane]-2'-yl]-3-bromoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate

C88H84BrCl2N15O12 — CID 165002121

IUPAC(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol;benzyl N-[7-[(2'R,3aR,4R,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-oxolane]-2'-yl]-3-bromoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)OCc2ccccc2)c2nc3cc([C@H]4C[C@@]5(CO4)C[C@@H](n4ccc6c(Cl)ncnc64)[C@@H]4OC(C)(C)O[C@@H]45)ccc3cc2Br)cc1.Nc1ccc2ccc([C@H]3C[C@@]4(CO3)C[C@@H](n3ccc5c(Cl)ncnc53)[C@H](O)[C@@H]4O)cc2n1.Nc1ccc2ccc([C@H]3C[C@@]4(CO3)C[C@@H](n3ccc5cncnc53)[C@H](O)[C@@H]4O)cc2n1
InChIInChI=1S/C42H39BrClN5O6.C23H22ClN5O3.C23H23N5O3/c1-41(2)54-35-33(48-16-15-30-37(44)45-24-46-38(30)48)19-42(36(35)55-41)20-34(53-23-42)28-12-11-27-17-31(43)39(47-32(27)18-28)49(21-25-9-13-29(51-3)14-10-25)40(50)52-22-26-7-5-4-6-8-26;24-21-14-5-6-29(22(14)27-11-26-21)16-8-23(20(31)19(16)30)9-17(32-10-23)13-2-1-12-3-4-18(25)28-15(12)7-13;24-19-4-3-13-1-2-14(7-16(13)27-19)18-9-23(11-31-18)8-17(20(29)21(23)30)28-6-5-15-10-25-12-26-22(15)28/h4-18,24,33-36H,19-23H2,1-3H3;1-7,11,16-17,19-20,30-31H,8-10H2,(H2,25,28);1-7,10,12,17-18,20-21,29-30H,8-9,11H2,(H2,24,27)/t33-,34-,35+,36+,42-;16-,17-,19+,20+,23-;17-,18-,20+,21+,23-/m111/s1
InChIKeyIKGFOICWIGSWPI-HJSRROBDSA-N
MW1694.54 g/mol
LogP14.77
Rot. Bonds12

About (3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol;benzyl N-[7-[(2'R,3aR,4R,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-oxolane]-2'-yl]-3-bromoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate

(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol;benzyl N-[7-[(2'R,3aR,4R,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-oxolane]-2'-yl]-3-bromoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 165002121) has the molecular formula C88H84BrCl2N15O12 and a molecular weight of 1694.54 g/mol. Its IUPAC name is (3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol;benzyl N-[7-[(2'R,3aR,4R,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-oxolane]-2'-yl]-3-bromoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol;benzyl N-[7-[(2'R,3aR,4R,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-oxolane]-2'-yl]-3-bromoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate
PubChem CID165002121
Molecular FormulaC88H84BrCl2N15O12
Molecular Weight1694.54 g/mol
Exact Mass1691.50
IUPAC Name(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol;benzyl N-[7-[(2'R,3aR,4R,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-oxolane]-2'-yl]-3-bromoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)OCc2ccccc2)c2nc3cc([C@H]4C[C@@]5(CO4)C[C@@H](n4ccc6c(Cl)ncnc64)[C@@H]4OC(C)(C)O[C@@H]45)ccc3cc2Br)cc1.Nc1ccc2ccc([C@H]3C[C@@]4(CO3)C[C@@H](n3ccc5c(Cl)ncnc53)[C@H](O)[C@@H]4O)cc2n1.Nc1ccc2ccc([C@H]3C[C@@]4(CO3)C[C@@H](n3ccc5cncnc53)[C@H](O)[C@@H]4O)cc2n1
InChIInChI=1S/C42H39BrClN5O6.C23H22ClN5O3.C23H23N5O3/c1-41(2)54-35-33(48-16-15-30-37(44)45-24-46-38(30)48)19-42(36(35)55-41)20-34(53-23-42)28-12-11-27-17-31(43)39(47-32(27)18-28)49(21-25-9-13-29(51-3)14-10-25)40(50)52-22-26-7-5-4-6-8-26;24-21-14-5-6-29(22(14)27-11-26-21)16-8-23(20(31)19(16)30)9-17(32-10-23)13-2-1-12-3-4-18(25)28-15(12)7-13;24-19-4-3-13-1-2-14(7-16(13)27-19)18-9-23(11-31-18)8-17(20(29)21(23)30)28-6-5-15-10-25-12-26-22(15)28/h4-18,24,33-36H,19-23H2,1-3H3;1-7,11,16-17,19-20,30-31H,8-10H2,(H2,25,28);1-7,10,12,17-18,20-21,29-30H,8-9,11H2,(H2,24,27)/t33-,34-,35+,36+,42-;16-,17-,19+,20+,23-;17-,18-,20+,21+,23-/m111/s1
InChIKeyIKGFOICWIGSWPI-HJSRROBDSA-N
XLogP14.77
TPSA348.68 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds12
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001694.54
LogP ≤ 514.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Analyze (3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol;benzyl N-[7-[(2'R,3aR,4R,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-oxolane]-2'-yl]-3-bromoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol;benzyl N-[7-[(2'R,3aR,4R,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-oxolane]-2'-yl]-3-bromoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of (3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol;benzyl N-[7-[(2'R,3aR,4R,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-oxolane]-2'-yl]-3-bromoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate (CID 165002121) is (3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol;benzyl N-[7-[(2'R,3aR,4R,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-oxolane]-2'-yl]-3-bromoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for (3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol;benzyl N-[7-[(2'R,3aR,4R,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-oxolane]-2'-yl]-3-bromoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for (3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol;benzyl N-[7-[(2'R,3aR,4R,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-oxolane]-2'-yl]-3-bromoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate is COc1ccc(CN(C(=O)OCc2ccccc2)c2nc3cc([C@H]4C[C@@]5(CO4)C[C@@H](n4ccc6c(Cl)ncnc64)[C@@H]4OC(C)(C)O[C@@H]45)ccc3cc2Br)cc1.Nc1ccc2ccc([C@H]3C[C@@]4(CO3)C[C@@H](n3ccc5c(Cl)ncnc53)[C@H](O)[C@@H]4O)cc2n1.Nc1ccc2ccc([C@H]3C[C@@]4(CO3)C[C@@H](n3ccc5cncnc53)[C@H](O)[C@@H]4O)cc2n1.
What is the InChIKey of (3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol;benzyl N-[7-[(2'R,3aR,4R,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-oxolane]-2'-yl]-3-bromoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate?
The InChIKey is IKGFOICWIGSWPI-HJSRROBDSA-N. The full InChI is InChI=1S/C42H39BrClN5O6.C23H22ClN5O3.C23H23N5O3/c1-41(2)54-35-33(48-16-15-30-37(44)45-24-46-38(30)48)19-42(36(35)55-41)20-34(53-23-42)28-12-11-27-17-31(43)39(47-32(27)18-28)49(21-25-9-13-29(51-3)14-10-25)40(50)52-22-26-7-5-4-6-8-26;24-21-14-5-6-29(22(14)27-11-26-21)16-8-23(20(31)19(16)30)9-17(32-10-23)13-2-1-12-3-4-18(25)28-15(12)7-13;24-19-4-3-13-1-2-14(7-16(13)27-19)18-9-23(11-31-18)8-17(20(29)21(23)30)28-6-5-15-10-25-12-26-22(15)28/h4-18,24,33-36H,19-23H2,1-3H3;1-7,11,16-17,19-20,30-31H,8-10H2,(H2,25,28);1-7,10,12,17-18,20-21,29-30H,8-9,11H2,(H2,24,27)/t33-,34-,35+,36+,42-;16-,17-,19+,20+,23-;17-,18-,20+,21+,23-/m111/s1.
What are the key properties of (3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol;benzyl N-[7-[(2'R,3aR,4R,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-oxolane]-2'-yl]-3-bromoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate?
(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol;benzyl N-[7-[(2'R,3aR,4R,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-oxolane]-2'-yl]-3-bromoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 1694.54 g/mol, XLogP of 14.77, 12 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;(3R,5R,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol;benzyl N-[7-[(2'R,3aR,4R,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-oxolane]-2'-yl]-3-bromoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 165002121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).