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-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

C35H48BrClN6O2 — CID 11505796

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-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILESCCCC[C@H]1CN(C2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CCN1C(=O)CC1CCN(C(N)=O)CC1
InChIInChI=1S/C35H48BrClN6O2/c1-2-3-4-30-23-42(17-18-43(30)32(44)19-24-9-13-41(14-10-24)35(38)45)29-11-15-40(16-12-29)34-31-8-7-28(37)21-25(31)5-6-26-20-27(36)22-39-33(26)34/h7-8,20-22,24,29-30,34H,2-6,9-19,23H2,1H3,(H2,38,45)/t30-,34?/m0/s1
InChIKeyGWHORXBSAPRPDT-LUWJBUJKSA-N
MW700.17 g/mol
LogP6.03
Rot. Bonds7

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-butylpiperazin-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-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 11505796) has the molecular formula C35H48BrClN6O2 and a molecular weight of 700.17 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-butylpiperazin-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-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
PubChem CID11505796
Molecular FormulaC35H48BrClN6O2
Molecular Weight700.17 g/mol
Exact Mass698.27
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-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
SMILESCCCC[C@H]1CN(C2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CCN1C(=O)CC1CCN(C(N)=O)CC1
InChIInChI=1S/C35H48BrClN6O2/c1-2-3-4-30-23-42(17-18-43(30)32(44)19-24-9-13-41(14-10-24)35(38)45)29-11-15-40(16-12-29)34-31-8-7-28(37)21-25(31)5-6-26-20-27(36)22-39-33(26)34/h7-8,20-22,24,29-30,34H,2-6,9-19,23H2,1H3,(H2,38,45)/t30-,34?/m0/s1
InChIKeyGWHORXBSAPRPDT-LUWJBUJKSA-N
XLogP6.03
TPSA86.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.17
LogP ≤ 56.03
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-butylpiperazin-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-butylpiperazin-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-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 11505796) 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-butylpiperazin-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-butylpiperazin-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-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is CCCC[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-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?
The InChIKey is GWHORXBSAPRPDT-LUWJBUJKSA-N. The full InChI is InChI=1S/C35H48BrClN6O2/c1-2-3-4-30-23-42(17-18-43(30)32(44)19-24-9-13-41(14-10-24)35(38)45)29-11-15-40(16-12-29)34-31-8-7-28(37)21-25(31)5-6-26-20-27(36)22-39-33(26)34/h7-8,20-22,24,29-30,34H,2-6,9-19,23H2,1H3,(H2,38,45)/t30-,34?/m0/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-butylpiperazin-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-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 700.17 g/mol, XLogP of 6.03, 7 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-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 11505796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).