4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide

C32H36BrClN6O2 — CID 24809846

IUPAC4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide
SMILESO=C(NCc1cccnc1)C1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)NC1CCCCC1
InChIInChI=1S/C32H36BrClN6O2/c33-24-15-23-9-8-22-16-25(34)10-11-27(22)30(29(23)36-19-24)39-13-14-40(32(42)38-26-6-2-1-3-7-26)28(20-39)31(41)37-18-21-5-4-12-35-17-21/h4-5,10-12,15-17,19,26,28,30H,1-3,6-9,13-14,18,20H2,(H,37,41)(H,38,42)
InChIKeyNSYTZIOXSOGJFP-UHFFFAOYSA-N
MW652.04 g/mol
LogP5.43
Rot. Bonds5

About 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide

4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide (PubChem CID 24809846) has the molecular formula C32H36BrClN6O2 and a molecular weight of 652.04 g/mol. Its IUPAC name is 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide.

Molecular Properties

Compound Name4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide
PubChem CID24809846
Molecular FormulaC32H36BrClN6O2
Molecular Weight652.04 g/mol
Exact Mass650.18
IUPAC Name4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide
SMILESO=C(NCc1cccnc1)C1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)NC1CCCCC1
InChIInChI=1S/C32H36BrClN6O2/c33-24-15-23-9-8-22-16-25(34)10-11-27(22)30(29(23)36-19-24)39-13-14-40(32(42)38-26-6-2-1-3-7-26)28(20-39)31(41)37-18-21-5-4-12-35-17-21/h4-5,10-12,15-17,19,26,28,30H,1-3,6-9,13-14,18,20H2,(H,37,41)(H,38,42)
InChIKeyNSYTZIOXSOGJFP-UHFFFAOYSA-N
XLogP5.43
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.04
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide?
The IUPAC name of 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide (CID 24809846) is 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide.
What is the SMILES notation for 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide?
The canonical SMILES for 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide is O=C(NCc1cccnc1)C1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)NC1CCCCC1.
What is the InChIKey of 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide?
The InChIKey is NSYTZIOXSOGJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrClN6O2/c33-24-15-23-9-8-22-16-25(34)10-11-27(22)30(29(23)36-19-24)39-13-14-40(32(42)38-26-6-2-1-3-7-26)28(20-39)31(41)37-18-21-5-4-12-35-17-21/h4-5,10-12,15-17,19,26,28,30H,1-3,6-9,13-14,18,20H2,(H,37,41)(H,38,42).
What are the key properties of 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide?
4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide has a molecular weight of 652.04 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-(pyridin-3-ylmethyl)piperazine-1,2-dicarboxamide is sourced from PubChem (CID 24809846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).