4-[2-[4-[(2R)-15-bromo-13-chloro-6-ethyl-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

C29H36BrClN4O2 — CID 58623637

IUPAC4-[2-[4-[(2R)-15-bromo-13-chloro-6-ethyl-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
SMILESCCc1cnc2c(c1)CCc1cc(Cl)cc(Br)c1[C@H]2C1CCN(C(=O)CC2CCN(C(N)=O)CC2)CC1
InChIInChI=1S/C29H36BrClN4O2/c1-2-18-13-22-4-3-21-15-23(31)16-24(30)26(21)27(28(22)33-17-18)20-7-11-34(12-8-20)25(36)14-19-5-9-35(10-6-19)29(32)37/h13,15-17,19-20,27H,2-12,14H2,1H3,(H2,32,37)/t27-/m1/s1
InChIKeyIMYRAXQTYWDRFB-HHHXNRCGSA-N
MW587.99 g/mol
LogP5.71
Rot. Bonds4

About 4-[2-[4-[(2R)-15-bromo-13-chloro-6-ethyl-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-[(2R)-15-bromo-13-chloro-6-ethyl-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 58623637) has the molecular formula C29H36BrClN4O2 and a molecular weight of 587.99 g/mol. Its IUPAC name is 4-[2-[4-[(2R)-15-bromo-13-chloro-6-ethyl-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-[(2R)-15-bromo-13-chloro-6-ethyl-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 CID58623637
Molecular FormulaC29H36BrClN4O2
Molecular Weight587.99 g/mol
Exact Mass586.17
IUPAC Name4-[2-[4-[(2R)-15-bromo-13-chloro-6-ethyl-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
SMILESCCc1cnc2c(c1)CCc1cc(Cl)cc(Br)c1[C@H]2C1CCN(C(=O)CC2CCN(C(N)=O)CC2)CC1
InChIInChI=1S/C29H36BrClN4O2/c1-2-18-13-22-4-3-21-15-23(31)16-24(30)26(21)27(28(22)33-17-18)20-7-11-34(12-8-20)25(36)14-19-5-9-35(10-6-19)29(32)37/h13,15-17,19-20,27H,2-12,14H2,1H3,(H2,32,37)/t27-/m1/s1
InChIKeyIMYRAXQTYWDRFB-HHHXNRCGSA-N
XLogP5.71
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.99
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-[4-[(2R)-15-bromo-13-chloro-6-ethyl-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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2R)-15-bromo-13-chloro-6-ethyl-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-[(2R)-15-bromo-13-chloro-6-ethyl-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 58623637) is 4-[2-[4-[(2R)-15-bromo-13-chloro-6-ethyl-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-[(2R)-15-bromo-13-chloro-6-ethyl-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-[(2R)-15-bromo-13-chloro-6-ethyl-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 CCc1cnc2c(c1)CCc1cc(Cl)cc(Br)c1[C@H]2C1CCN(C(=O)CC2CCN(C(N)=O)CC2)CC1.
What is the InChIKey of 4-[2-[4-[(2R)-15-bromo-13-chloro-6-ethyl-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 IMYRAXQTYWDRFB-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H36BrClN4O2/c1-2-18-13-22-4-3-21-15-23(31)16-24(30)26(21)27(28(22)33-17-18)20-7-11-34(12-8-20)25(36)14-19-5-9-35(10-6-19)29(32)37/h13,15-17,19-20,27H,2-12,14H2,1H3,(H2,32,37)/t27-/m1/s1.
What are the key properties of 4-[2-[4-[(2R)-15-bromo-13-chloro-6-ethyl-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-[(2R)-15-bromo-13-chloro-6-ethyl-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 587.99 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2R)-15-bromo-13-chloro-6-ethyl-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 58623637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).