(1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide

C46H41Cl2N7O7 — CID 131999502

IUPAC(1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@]67C(=O)Nc8cc(Cl)c(cc86)-c6c(Cl)cccc6[C@@H]57)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C46H41Cl2N7O7/c47-29-9-4-7-25-35(29)27-21-28-32(22-30(27)48)52-44(62)46(28)37(25)38(54-45(46)17-2-1-3-18-45)41(59)51-24-13-11-23(12-14-24)39(57)50-20-6-19-49-31-10-5-8-26-36(31)43(61)55(42(26)60)33-15-16-34(56)53-40(33)58/h4-5,7-14,21-22,33,37-38,49,54H,1-3,6,15-20H2,(H,50,57)(H,51,59)(H,52,62)(H,53,56,58)/t33?,37-,38+,46+/m0/s1
InChIKeyNLQLBMAZQZAESR-RIGKLBTLSA-N
MW874.78 g/mol
LogP5.89
Rot. Bonds9

About (1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide

(1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide (PubChem CID 131999502) has the molecular formula C46H41Cl2N7O7 and a molecular weight of 874.78 g/mol. Its IUPAC name is (1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide.

Molecular Properties

Compound Name(1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide
PubChem CID131999502
Molecular FormulaC46H41Cl2N7O7
Molecular Weight874.78 g/mol
Exact Mass873.24
IUPAC Name(1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@]67C(=O)Nc8cc(Cl)c(cc86)-c6c(Cl)cccc6[C@@H]57)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C46H41Cl2N7O7/c47-29-9-4-7-25-35(29)27-21-28-32(22-30(27)48)52-44(62)46(28)37(25)38(54-45(46)17-2-1-3-18-45)41(59)51-24-13-11-23(12-14-24)39(57)50-20-6-19-49-31-10-5-8-26-36(31)43(61)55(42(26)60)33-15-16-34(56)53-40(33)58/h4-5,7-14,21-22,33,37-38,49,54H,1-3,6,15-20H2,(H,50,57)(H,51,59)(H,52,62)(H,53,56,58)/t33?,37-,38+,46+/m0/s1
InChIKeyNLQLBMAZQZAESR-RIGKLBTLSA-N
XLogP5.89
TPSA194.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.78
LogP ≤ 55.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide with MolForge

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Related Compounds

tert-butyl N-[5-[[4-[[(1R,4R,5R)-10,13-dichloro-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carbonyl]amino]benzoyl]amino]pentyl]carbamate
CID 166753235
CID 162045923
CID 162045923
CID 167701315
CID 167701315
CID 172946225
CID 172946225
CID 165030262
CID 165030262
CID 167537574
CID 167537574
CID 167645689
CID 167645689
CID 138611911
CID 138611911
4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]benzamide
CID 131999515
CID 170673454
CID 170673454
CID 167267637
CID 167267637
2-(azepan-1-yl)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide
CID 166426463

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide?
The IUPAC name of (1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide (CID 131999502) is (1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide.
What is the SMILES notation for (1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide?
The canonical SMILES for (1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide is O=C1CCC(N2C(=O)c3cccc(NCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@]67C(=O)Nc8cc(Cl)c(cc86)-c6c(Cl)cccc6[C@@H]57)cc4)c3C2=O)C(=O)N1.
What is the InChIKey of (1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide?
The InChIKey is NLQLBMAZQZAESR-RIGKLBTLSA-N. The full InChI is InChI=1S/C46H41Cl2N7O7/c47-29-9-4-7-25-35(29)27-21-28-32(22-30(27)48)52-44(62)46(28)37(25)38(54-45(46)17-2-1-3-18-45)41(59)51-24-13-11-23(12-14-24)39(57)50-20-6-19-49-31-10-5-8-26-36(31)43(61)55(42(26)60)33-15-16-34(56)53-40(33)58/h4-5,7-14,21-22,33,37-38,49,54H,1-3,6,15-20H2,(H,50,57)(H,51,59)(H,52,62)(H,53,56,58)/t33?,37-,38+,46+/m0/s1.
What are the key properties of (1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide?
(1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide has a molecular weight of 874.78 g/mol, XLogP of 5.89, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-10,13-dichloro-N-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylcarbamoyl]phenyl]-17-oxospiro[3,16-diazapentacyclo[10.5.2.01,5.06,11.015,18]nonadeca-6(11),7,9,12(19),13,15(18)-hexaene-2,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 131999502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).