1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxamide

C36H39Cl2N7O4 — CID 139429821

IUPAC1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxamide
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCC(C(N)=O)CC1
InChIInChI=1S/C36H39Cl2N7O4/c1-48-35-22(20-45-15-13-21(14-16-45)34(39)47)9-11-28(43-35)26-7-3-5-24(32(26)37)25-6-4-8-27(33(25)38)29-19-41-30(36(44-29)49-2)18-40-17-23-10-12-31(46)42-23/h3-9,11,19,21,23,40H,10,12-18,20H2,1-2H3,(H2,39,47)(H,42,46)/t23-/m0/s1
InChIKeyWDOQYPCKYRQISA-QHCPKHFHSA-N
MW704.66 g/mol
LogP5.26
Rot. Bonds12

About 1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxamide

1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxamide (PubChem CID 139429821) has the molecular formula C36H39Cl2N7O4 and a molecular weight of 704.66 g/mol. Its IUPAC name is 1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxamide
PubChem CID139429821
Molecular FormulaC36H39Cl2N7O4
Molecular Weight704.66 g/mol
Exact Mass703.24
IUPAC Name1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxamide
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCC(C(N)=O)CC1
InChIInChI=1S/C36H39Cl2N7O4/c1-48-35-22(20-45-15-13-21(14-16-45)34(39)47)9-11-28(43-35)26-7-3-5-24(32(26)37)25-6-4-8-27(33(25)38)29-19-41-30(36(44-29)49-2)18-40-17-23-10-12-31(46)42-23/h3-9,11,19,21,23,40H,10,12-18,20H2,1-2H3,(H2,39,47)(H,42,46)/t23-/m0/s1
InChIKeyWDOQYPCKYRQISA-QHCPKHFHSA-N
XLogP5.26
TPSA144.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.66
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxamide (CID 139429821) is 1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxamide is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxamide?
The InChIKey is WDOQYPCKYRQISA-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H39Cl2N7O4/c1-48-35-22(20-45-15-13-21(14-16-45)34(39)47)9-11-28(43-35)26-7-3-5-24(32(26)37)25-6-4-8-27(33(25)38)29-19-41-30(36(44-29)49-2)18-40-17-23-10-12-31(46)42-23/h3-9,11,19,21,23,40H,10,12-18,20H2,1-2H3,(H2,39,47)(H,42,46)/t23-/m0/s1.
What are the key properties of 1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxamide?
1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxamide has a molecular weight of 704.66 g/mol, XLogP of 5.26, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 139429821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).