4-[2-[4-[(2S)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

C27H31Br2ClN4O2 — CID 10146069

IUPAC4-[2-[4-[(2S)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILESNC(=O)N1CCC(CC(=O)N2CCC([C@@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIInChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m0/s1
InChIKeyDHMTURDWPRKSOA-VWLOTQADSA-N
MW638.83 g/mol
LogP5.91
Rot. Bonds3

About 4-[2-[4-[(2S)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

4-[2-[4-[(2S)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 10146069) has the molecular formula C27H31Br2ClN4O2 and a molecular weight of 638.83 g/mol. Its IUPAC name is 4-[2-[4-[(2S)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[4-[(2S)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
PubChem CID10146069
Molecular FormulaC27H31Br2ClN4O2
Molecular Weight638.83 g/mol
Exact Mass636.05
IUPAC Name4-[2-[4-[(2S)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILESNC(=O)N1CCC(CC(=O)N2CCC([C@@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIInChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m0/s1
InChIKeyDHMTURDWPRKSOA-VWLOTQADSA-N
XLogP5.91
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.83
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-[4-[(2S)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

Lonafarnib
CID 148195
4-{2-[4-(3,10-Dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-B]pyridin-11-YL)piperidin-1-YL]-2-oxoethyl}piperidine-1-carboxamide
CID 9852353
4-(2-{4-[(2S)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)piperidine-1-carboxamide
CID 9809539
4-(2-{4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)piperidine-1-carboxamide
CID 9917374
4-[2-(4-{6-Bromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}piperazin-1-yl)-2-oxoethyl]piperidine-1-carboxamide
CID 9959504
4-(2-{4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl]piperazin-1-yl}-2-oxoethyl)piperidine-1-carboxamide
CID 10054901
N-(2-amino-2-oxoethyl)-4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 10122788
2-[[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carbonyl]amino]acetic acid
CID 10212166
4-(2-{4-[(2R)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)-1-oxidopyridin-1-ium
CID 9873605
4-(2-{4-[(2S)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)-1-oxidopyridin-1-ium
CID 9938720
4-(2-{4-[(2S)-6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)-1-oxidopyridin-1-ium
CID 9960439
4-[2-(4-{6-Bromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene}piperidin-1-yl)-2-oxoethyl]-1-oxidopyridin-1-ium
CID 10052548

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2S)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The IUPAC name of 4-[2-[4-[(2S)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 10146069) is 4-[2-[4-[(2S)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-[4-[(2S)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[2-[4-[(2S)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is NC(=O)N1CCC(CC(=O)N2CCC([C@@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1.
What is the InChIKey of 4-[2-[4-[(2S)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The InChIKey is DHMTURDWPRKSOA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m0/s1.
What are the key properties of 4-[2-[4-[(2S)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
4-[2-[4-[(2S)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 638.83 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2S)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 10146069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).