4-[2-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

C34H46BrClN6O2 — CID 11621723

IUPAC4-[2-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILESCC(C)[C@H]1CN(C2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CCN1C(=O)CC1CCN(C(N)=O)CC1
InChIInChI=1S/C34H46BrClN6O2/c1-22(2)30-21-41(15-16-42(30)31(43)17-23-7-11-40(12-8-23)34(37)44)28-9-13-39(14-10-28)33-29-6-5-27(36)19-24(29)3-4-25-18-26(35)20-38-32(25)33/h5-6,18-20,22-23,28,30,33H,3-4,7-17,21H2,1-2H3,(H2,37,44)/t30-,33?/m1/s1
InChIKeyQSRKLSDMSVXUSU-UEACTRMWSA-N
MW686.14 g/mol
LogP5.50
Rot. Bonds5

About 4-[2-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

4-[2-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 11621723) has the molecular formula C34H46BrClN6O2 and a molecular weight of 686.14 g/mol. Its IUPAC name is 4-[2-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
PubChem CID11621723
Molecular FormulaC34H46BrClN6O2
Molecular Weight686.14 g/mol
Exact Mass684.26
IUPAC Name4-[2-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILESCC(C)[C@H]1CN(C2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CCN1C(=O)CC1CCN(C(N)=O)CC1
InChIInChI=1S/C34H46BrClN6O2/c1-22(2)30-21-41(15-16-42(30)31(43)17-23-7-11-40(12-8-23)34(37)44)28-9-13-39(14-10-28)33-29-6-5-27(36)19-24(29)3-4-25-18-26(35)20-38-32(25)33/h5-6,18-20,22-23,28,30,33H,3-4,7-17,21H2,1-2H3,(H2,37,44)/t30-,33?/m1/s1
InChIKeyQSRKLSDMSVXUSU-UEACTRMWSA-N
XLogP5.50
TPSA86.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.14
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The IUPAC name of 4-[2-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 11621723) is 4-[2-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[2-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is CC(C)[C@H]1CN(C2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CCN1C(=O)CC1CCN(C(N)=O)CC1.
What is the InChIKey of 4-[2-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The InChIKey is QSRKLSDMSVXUSU-UEACTRMWSA-N. The full InChI is InChI=1S/C34H46BrClN6O2/c1-22(2)30-21-41(15-16-42(30)31(43)17-23-7-11-40(12-8-23)34(37)44)28-9-13-39(14-10-28)33-29-6-5-27(36)19-24(29)3-4-25-18-26(35)20-38-32(25)33/h5-6,18-20,22-23,28,30,33H,3-4,7-17,21H2,1-2H3,(H2,37,44)/t30-,33?/m1/s1.
What are the key properties of 4-[2-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
4-[2-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 686.14 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 11621723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).