cyclohexyl-[15-methyl-6-propan-2-yl-9-(quinoxaline-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone

C32H41N5O2 — CID 110066357

IUPACcyclohexyl-[15-methyl-6-propan-2-yl-9-(quinoxaline-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone
SMILESCc1cccc2c1N(C(=O)C1CCCCC1)CCCN(C(C)C)CCN(C(=O)c1cnc3ccccc3n1)C2
InChIInChI=1S/C32H41N5O2/c1-23(2)35-17-10-18-37(31(38)25-12-5-4-6-13-25)30-24(3)11-9-14-26(30)22-36(20-19-35)32(39)29-21-33-27-15-7-8-16-28(27)34-29/h7-9,11,14-16,21,23,25H,4-6,10,12-13,17-20,22H2,1-3H3
InChIKeyVLOWSGKOUTVDFL-UHFFFAOYSA-N
MW527.71 g/mol
LogP5.61
Rot. Bonds3

About cyclohexyl-[15-methyl-6-propan-2-yl-9-(quinoxaline-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone

cyclohexyl-[15-methyl-6-propan-2-yl-9-(quinoxaline-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone (PubChem CID 110066357) has the molecular formula C32H41N5O2 and a molecular weight of 527.71 g/mol. Its IUPAC name is cyclohexyl-[15-methyl-6-propan-2-yl-9-(quinoxaline-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[15-methyl-6-propan-2-yl-9-(quinoxaline-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone
PubChem CID110066357
Molecular FormulaC32H41N5O2
Molecular Weight527.71 g/mol
Exact Mass527.33
IUPAC Namecyclohexyl-[15-methyl-6-propan-2-yl-9-(quinoxaline-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone
SMILESCc1cccc2c1N(C(=O)C1CCCCC1)CCCN(C(C)C)CCN(C(=O)c1cnc3ccccc3n1)C2
InChIInChI=1S/C32H41N5O2/c1-23(2)35-17-10-18-37(31(38)25-12-5-4-6-13-25)30-24(3)11-9-14-26(30)22-36(20-19-35)32(39)29-21-33-27-15-7-8-16-28(27)34-29/h7-9,11,14-16,21,23,25H,4-6,10,12-13,17-20,22H2,1-3H3
InChIKeyVLOWSGKOUTVDFL-UHFFFAOYSA-N
XLogP5.61
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cyclohexyl-[15-methyl-6-propan-2-yl-9-(quinoxaline-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[15-methyl-6-propan-2-yl-9-(quinoxaline-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone?
The IUPAC name of cyclohexyl-[15-methyl-6-propan-2-yl-9-(quinoxaline-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone (CID 110066357) is cyclohexyl-[15-methyl-6-propan-2-yl-9-(quinoxaline-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone.
What is the SMILES notation for cyclohexyl-[15-methyl-6-propan-2-yl-9-(quinoxaline-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone?
The canonical SMILES for cyclohexyl-[15-methyl-6-propan-2-yl-9-(quinoxaline-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone is Cc1cccc2c1N(C(=O)C1CCCCC1)CCCN(C(C)C)CCN(C(=O)c1cnc3ccccc3n1)C2.
What is the InChIKey of cyclohexyl-[15-methyl-6-propan-2-yl-9-(quinoxaline-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone?
The InChIKey is VLOWSGKOUTVDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O2/c1-23(2)35-17-10-18-37(31(38)25-12-5-4-6-13-25)30-24(3)11-9-14-26(30)22-36(20-19-35)32(39)29-21-33-27-15-7-8-16-28(27)34-29/h7-9,11,14-16,21,23,25H,4-6,10,12-13,17-20,22H2,1-3H3.
What are the key properties of cyclohexyl-[15-methyl-6-propan-2-yl-9-(quinoxaline-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone?
cyclohexyl-[15-methyl-6-propan-2-yl-9-(quinoxaline-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone has a molecular weight of 527.71 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[15-methyl-6-propan-2-yl-9-(quinoxaline-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone is sourced from PubChem (CID 110066357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).