11-[6-[(4-hydroxycyclohexyl)-methylamino]hex-2-ynoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

C25H28N4O3 — CID 18611563

IUPAC11-[6-[(4-hydroxycyclohexyl)-methylamino]hex-2-ynoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN(CCCC#CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C1CCC(O)CC1
InChIInChI=1S/C25H28N4O3/c1-28(18-12-14-19(30)15-13-18)17-6-2-3-11-23(31)29-22-10-5-4-8-20(22)25(32)27-21-9-7-16-26-24(21)29/h4-5,7-10,16,18-19,30H,2,6,12-15,17H2,1H3,(H,27,32)
InChIKeyYJYFGIREIRKCMN-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.33
Rot. Bonds4

About 11-[6-[(4-hydroxycyclohexyl)-methylamino]hex-2-ynoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

11-[6-[(4-hydroxycyclohexyl)-methylamino]hex-2-ynoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 18611563) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 11-[6-[(4-hydroxycyclohexyl)-methylamino]hex-2-ynoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[6-[(4-hydroxycyclohexyl)-methylamino]hex-2-ynoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID18611563
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name11-[6-[(4-hydroxycyclohexyl)-methylamino]hex-2-ynoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN(CCCC#CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C1CCC(O)CC1
InChIInChI=1S/C25H28N4O3/c1-28(18-12-14-19(30)15-13-18)17-6-2-3-11-23(31)29-22-10-5-4-8-20(22)25(32)27-21-9-7-16-26-24(21)29/h4-5,7-10,16,18-19,30H,2,6,12-15,17H2,1H3,(H,27,32)
InChIKeyYJYFGIREIRKCMN-UHFFFAOYSA-N
XLogP3.33
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[6-[(4-hydroxycyclohexyl)-methylamino]hex-2-ynoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[6-[(4-hydroxycyclohexyl)-methylamino]hex-2-ynoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 18611563) is 11-[6-[(4-hydroxycyclohexyl)-methylamino]hex-2-ynoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[6-[(4-hydroxycyclohexyl)-methylamino]hex-2-ynoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[6-[(4-hydroxycyclohexyl)-methylamino]hex-2-ynoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is CN(CCCC#CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C1CCC(O)CC1.
What is the InChIKey of 11-[6-[(4-hydroxycyclohexyl)-methylamino]hex-2-ynoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is YJYFGIREIRKCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-28(18-12-14-19(30)15-13-18)17-6-2-3-11-23(31)29-22-10-5-4-8-20(22)25(32)27-21-9-7-16-26-24(21)29/h4-5,7-10,16,18-19,30H,2,6,12-15,17H2,1H3,(H,27,32).
What are the key properties of 11-[6-[(4-hydroxycyclohexyl)-methylamino]hex-2-ynoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-[6-[(4-hydroxycyclohexyl)-methylamino]hex-2-ynoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 432.52 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-[(4-hydroxycyclohexyl)-methylamino]hex-2-ynoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 18611563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).