(7R)-10-chloro-7-(4-chlorophenyl)-N-[5-methyl-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide

C39H34Cl2N8O2 — CID 71155704

IUPAC(7R)-10-chloro-7-(4-chlorophenyl)-N-[5-methyl-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide
SMILESCc1cnc(N2CCC(N3CCNC3=O)CC2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2-c2c(-c3ccccc3)ncn2[C@@H]4c2ccc(Cl)cc2)c1
InChIInChI=1S/C39H34Cl2N8O2/c1-22-17-30(37(43-20-22)47-14-11-27(12-15-47)48-16-13-42-39(48)51)46-38(50)34-32-31-28(18-26(41)19-29(31)45-34)35(24-7-9-25(40)10-8-24)49-21-44-33(36(32)49)23-5-3-2-4-6-23/h2-10,17-21,27,35,45H,11-16H2,1H3,(H,42,51)(H,46,50)/t35-/m1/s1
InChIKeyDVVAKCQMLUQTCS-PGUFJCEWSA-N
MW717.66 g/mol
LogP7.91
Rot. Bonds6

About (7R)-10-chloro-7-(4-chlorophenyl)-N-[5-methyl-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide

(7R)-10-chloro-7-(4-chlorophenyl)-N-[5-methyl-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide (PubChem CID 71155704) has the molecular formula C39H34Cl2N8O2 and a molecular weight of 717.66 g/mol. Its IUPAC name is (7R)-10-chloro-7-(4-chlorophenyl)-N-[5-methyl-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide.

Molecular Properties

Compound Name(7R)-10-chloro-7-(4-chlorophenyl)-N-[5-methyl-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide
PubChem CID71155704
Molecular FormulaC39H34Cl2N8O2
Molecular Weight717.66 g/mol
Exact Mass716.22
IUPAC Name(7R)-10-chloro-7-(4-chlorophenyl)-N-[5-methyl-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide
SMILESCc1cnc(N2CCC(N3CCNC3=O)CC2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2-c2c(-c3ccccc3)ncn2[C@@H]4c2ccc(Cl)cc2)c1
InChIInChI=1S/C39H34Cl2N8O2/c1-22-17-30(37(43-20-22)47-14-11-27(12-15-47)48-16-13-42-39(48)51)46-38(50)34-32-31-28(18-26(41)19-29(31)45-34)35(24-7-9-25(40)10-8-24)49-21-44-33(36(32)49)23-5-3-2-4-6-23/h2-10,17-21,27,35,45H,11-16H2,1H3,(H,42,51)(H,46,50)/t35-/m1/s1
InChIKeyDVVAKCQMLUQTCS-PGUFJCEWSA-N
XLogP7.91
TPSA111.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.66
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (7R)-10-chloro-7-(4-chlorophenyl)-N-[5-methyl-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-10-chloro-7-(4-chlorophenyl)-N-[5-methyl-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide?
The IUPAC name of (7R)-10-chloro-7-(4-chlorophenyl)-N-[5-methyl-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide (CID 71155704) is (7R)-10-chloro-7-(4-chlorophenyl)-N-[5-methyl-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide.
What is the SMILES notation for (7R)-10-chloro-7-(4-chlorophenyl)-N-[5-methyl-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide?
The canonical SMILES for (7R)-10-chloro-7-(4-chlorophenyl)-N-[5-methyl-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide is Cc1cnc(N2CCC(N3CCNC3=O)CC2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2-c2c(-c3ccccc3)ncn2[C@@H]4c2ccc(Cl)cc2)c1.
What is the InChIKey of (7R)-10-chloro-7-(4-chlorophenyl)-N-[5-methyl-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide?
The InChIKey is DVVAKCQMLUQTCS-PGUFJCEWSA-N. The full InChI is InChI=1S/C39H34Cl2N8O2/c1-22-17-30(37(43-20-22)47-14-11-27(12-15-47)48-16-13-42-39(48)51)46-38(50)34-32-31-28(18-26(41)19-29(31)45-34)35(24-7-9-25(40)10-8-24)49-21-44-33(36(32)49)23-5-3-2-4-6-23/h2-10,17-21,27,35,45H,11-16H2,1H3,(H,42,51)(H,46,50)/t35-/m1/s1.
What are the key properties of (7R)-10-chloro-7-(4-chlorophenyl)-N-[5-methyl-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide?
(7R)-10-chloro-7-(4-chlorophenyl)-N-[5-methyl-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide has a molecular weight of 717.66 g/mol, XLogP of 7.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-10-chloro-7-(4-chlorophenyl)-N-[5-methyl-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-pyridinyl]-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide is sourced from PubChem (CID 71155704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).