11-[5-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]pentanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

C39H65N7O2 — CID 10532418

IUPAC11-[5-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]pentanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C39H65N7O2/c1-44(32-19-9-5-14-26-40)30-17-7-3-4-8-18-31-45(2)33-20-10-6-15-27-41-28-16-13-25-37(47)46-36-24-12-11-22-34(36)39(48)43-35-23-21-29-42-38(35)46/h11-12,21-24,29,41H,3-10,13-20,25-28,30-33,40H2,1-2H3,(H,43,48)
InChIKeyACBSCMINIXTYQI-UHFFFAOYSA-N
MW664.00 g/mol
LogP7.36
Rot. Bonds27

About 11-[5-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]pentanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

11-[5-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]pentanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 10532418) has the molecular formula C39H65N7O2 and a molecular weight of 664.00 g/mol. Its IUPAC name is 11-[5-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]pentanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[5-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]pentanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID10532418
Molecular FormulaC39H65N7O2
Molecular Weight664.00 g/mol
Exact Mass663.52
IUPAC Name11-[5-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]pentanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C39H65N7O2/c1-44(32-19-9-5-14-26-40)30-17-7-3-4-8-18-31-45(2)33-20-10-6-15-27-41-28-16-13-25-37(47)46-36-24-12-11-22-34(36)39(48)43-35-23-21-29-42-38(35)46/h11-12,21-24,29,41H,3-10,13-20,25-28,30-33,40H2,1-2H3,(H,43,48)
InChIKeyACBSCMINIXTYQI-UHFFFAOYSA-N
XLogP7.36
TPSA106.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.00
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[5-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]pentanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[5-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]pentanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 10532418) is 11-[5-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]pentanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[5-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]pentanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[5-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]pentanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21.
What is the InChIKey of 11-[5-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]pentanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is ACBSCMINIXTYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H65N7O2/c1-44(32-19-9-5-14-26-40)30-17-7-3-4-8-18-31-45(2)33-20-10-6-15-27-41-28-16-13-25-37(47)46-36-24-12-11-22-34(36)39(48)43-35-23-21-29-42-38(35)46/h11-12,21-24,29,41H,3-10,13-20,25-28,30-33,40H2,1-2H3,(H,43,48).
What are the key properties of 11-[5-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]pentanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-[5-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]pentanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 664.00 g/mol, XLogP of 7.36, 27 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[5-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]pentanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 10532418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).