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

C38H63N7O2 — CID 10628017

IUPAC11-[4-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C38H63N7O2/c1-43(31-17-9-5-13-25-39)29-15-7-3-4-8-16-30-44(2)32-18-10-6-14-26-40-27-20-24-36(46)45-35-23-12-11-21-33(35)38(47)42-34-22-19-28-41-37(34)45/h11-12,19,21-23,28,40H,3-10,13-18,20,24-27,29-32,39H2,1-2H3,(H,42,47)
InChIKeySZPRVUSSTLSOHX-UHFFFAOYSA-N
MW649.97 g/mol
LogP6.97
Rot. Bonds26

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

11-[4-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 10628017) has the molecular formula C38H63N7O2 and a molecular weight of 649.97 g/mol. Its IUPAC name is 11-[4-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[4-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID10628017
Molecular FormulaC38H63N7O2
Molecular Weight649.97 g/mol
Exact Mass649.50
IUPAC Name11-[4-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C38H63N7O2/c1-43(31-17-9-5-13-25-39)29-15-7-3-4-8-16-30-44(2)32-18-10-6-14-26-40-27-20-24-36(46)45-35-23-12-11-21-33(35)38(47)42-34-22-19-28-41-37(34)45/h11-12,19,21-23,28,40H,3-10,13-18,20,24-27,29-32,39H2,1-2H3,(H,42,47)
InChIKeySZPRVUSSTLSOHX-UHFFFAOYSA-N
XLogP6.97
TPSA106.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.97
LogP ≤ 56.97
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-[4-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[4-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 10628017) is 11-[4-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[4-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[4-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21.
What is the InChIKey of 11-[4-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is SZPRVUSSTLSOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H63N7O2/c1-43(31-17-9-5-13-25-39)29-15-7-3-4-8-16-30-44(2)32-18-10-6-14-26-40-27-20-24-36(46)45-35-23-12-11-21-33(35)38(47)42-34-22-19-28-41-37(34)45/h11-12,19,21-23,28,40H,3-10,13-18,20,24-27,29-32,39H2,1-2H3,(H,42,47).
What are the key properties of 11-[4-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-[4-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 649.97 g/mol, XLogP of 6.97, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 10628017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).