7-[3-[bis[(4-methoxyphenyl)methyl]amino]-8-chloroisoquinolin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-[(3R)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidin-4-amine

C45H47ClF2N8O3 — CID 170704622

IUPAC7-[3-[bis[(4-methoxyphenyl)methyl]amino]-8-chloroisoquinolin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-[(3R)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc3cccc(Cl)c3c(-c3ncc4c(N(C)[C@@H]5CCNC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)n2)cc1
InChIInChI=1S/C45H47ClF2N8O3/c1-54(32-16-18-49-22-32)43-35-23-50-42(39(48)40(35)52-44(53-43)59-27-45-17-5-19-56(45)26-31(47)21-45)41-38-30(6-4-7-36(38)46)20-37(51-41)55(24-28-8-12-33(57-2)13-9-28)25-29-10-14-34(58-3)15-11-29/h4,6-15,20,23,31-32,49H,5,16-19,21-22,24-27H2,1-3H3/t31-,32-,45+/m1/s1
InChIKeyNZHGCKDDQGHCKD-DGTQJXJRSA-N
MW821.37 g/mol
LogP8.01
Rot. Bonds13

About 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-8-chloroisoquinolin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-[(3R)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidin-4-amine

7-[3-[bis[(4-methoxyphenyl)methyl]amino]-8-chloroisoquinolin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-[(3R)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 170704622) has the molecular formula C45H47ClF2N8O3 and a molecular weight of 821.37 g/mol. Its IUPAC name is 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-8-chloroisoquinolin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-[(3R)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[3-[bis[(4-methoxyphenyl)methyl]amino]-8-chloroisoquinolin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-[(3R)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidin-4-amine
PubChem CID170704622
Molecular FormulaC45H47ClF2N8O3
Molecular Weight821.37 g/mol
Exact Mass820.34
IUPAC Name7-[3-[bis[(4-methoxyphenyl)methyl]amino]-8-chloroisoquinolin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-[(3R)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc3cccc(Cl)c3c(-c3ncc4c(N(C)[C@@H]5CCNC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)n2)cc1
InChIInChI=1S/C45H47ClF2N8O3/c1-54(32-16-18-49-22-32)43-35-23-50-42(39(48)40(35)52-44(53-43)59-27-45-17-5-19-56(45)26-31(47)21-45)41-38-30(6-4-7-36(38)46)20-37(51-41)55(24-28-8-12-33(57-2)13-9-28)25-29-10-14-34(58-3)15-11-29/h4,6-15,20,23,31-32,49H,5,16-19,21-22,24-27H2,1-3H3/t31-,32-,45+/m1/s1
InChIKeyNZHGCKDDQGHCKD-DGTQJXJRSA-N
XLogP8.01
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.37
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-8-chloroisoquinolin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-[(3R)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-8-chloroisoquinolin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-[(3R)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-8-chloroisoquinolin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-[(3R)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidin-4-amine (CID 170704622) is 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-8-chloroisoquinolin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-[(3R)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-8-chloroisoquinolin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-[(3R)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-8-chloroisoquinolin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-[(3R)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidin-4-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc3cccc(Cl)c3c(-c3ncc4c(N(C)[C@@H]5CCNC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)n2)cc1.
What is the InChIKey of 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-8-chloroisoquinolin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-[(3R)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is NZHGCKDDQGHCKD-DGTQJXJRSA-N. The full InChI is InChI=1S/C45H47ClF2N8O3/c1-54(32-16-18-49-22-32)43-35-23-50-42(39(48)40(35)52-44(53-43)59-27-45-17-5-19-56(45)26-31(47)21-45)41-38-30(6-4-7-36(38)46)20-37(51-41)55(24-28-8-12-33(57-2)13-9-28)25-29-10-14-34(58-3)15-11-29/h4,6-15,20,23,31-32,49H,5,16-19,21-22,24-27H2,1-3H3/t31-,32-,45+/m1/s1.
What are the key properties of 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-8-chloroisoquinolin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-[(3R)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidin-4-amine?
7-[3-[bis[(4-methoxyphenyl)methyl]amino]-8-chloroisoquinolin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-[(3R)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 821.37 g/mol, XLogP of 8.01, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-8-chloroisoquinolin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-[(3R)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170704622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).