11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

C24H31N5O2 — CID 70475556

IUPAC11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCCC(C)NCC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C24H31N5O2/c1-3-17(2)26-15-18-9-6-7-14-28(18)16-22(30)29-21-12-5-4-10-19(21)24(31)27-20-11-8-13-25-23(20)29/h4-5,8,10-13,17-18,26H,3,6-7,9,14-16H2,1-2H3,(H,27,31)
InChIKeyJUMQJZJQCWWSHL-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.55
Rot. Bonds6

About 11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 70475556) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID70475556
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCCC(C)NCC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C24H31N5O2/c1-3-17(2)26-15-18-9-6-7-14-28(18)16-22(30)29-21-12-5-4-10-19(21)24(31)27-20-11-8-13-25-23(20)29/h4-5,8,10-13,17-18,26H,3,6-7,9,14-16H2,1-2H3,(H,27,31)
InChIKeyJUMQJZJQCWWSHL-UHFFFAOYSA-N
XLogP3.55
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14374298
11-[2-[4-(1-methylpyrrolidin-2-yl)butan-2-ylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 67946548
11-[2-[2-(1-ethylpyrrolidin-2-yl)ethylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
CID 67931471
11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
CID 19827746
N-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
CID 14210031
9-chloro-11-[2-[2-[[ethyl(methyl)amino]methyl]azepan-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70357673
10-bromo-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 22156753
hydron;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dichloride
CID 24883431
11-[2-[3-(3-piperidin-1-ylpropyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14374306
ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
CID 70247384
azane;dichloroplatinum;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 46830063
N-[2-(2-methylpiperidin-1-yl)ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide;N-propylpropan-1-amine
CID 68865614

Frequently Asked Questions

What is the IUPAC name of 11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 70475556) is 11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is CCC(C)NCC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.
What is the InChIKey of 11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is JUMQJZJQCWWSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-3-17(2)26-15-18-9-6-7-14-28(18)16-22(30)29-21-12-5-4-10-19(21)24(31)27-20-11-8-13-25-23(20)29/h4-5,8,10-13,17-18,26H,3,6-7,9,14-16H2,1-2H3,(H,27,31).
What are the key properties of 11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 421.55 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 70475556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).