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

C23H29N5O2 — CID 67946548

IUPAC11-[2-[4-(1-methylpyrrolidin-2-yl)butan-2-ylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCC(CCC1CCCN1C)NCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C23H29N5O2/c1-16(11-12-17-7-6-14-27(17)2)25-15-21(29)28-20-10-4-3-8-18(20)23(30)26-19-9-5-13-24-22(19)28/h3-5,8-10,13,16-17,25H,6-7,11-12,14-15H2,1-2H3,(H,26,30)
InChIKeyLQJGMKWKBGTTFM-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.16
Rot. Bonds6

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

11-[2-[4-(1-methylpyrrolidin-2-yl)butan-2-ylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 67946548) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 11-[2-[4-(1-methylpyrrolidin-2-yl)butan-2-ylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[2-[4-(1-methylpyrrolidin-2-yl)butan-2-ylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID67946548
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name11-[2-[4-(1-methylpyrrolidin-2-yl)butan-2-ylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCC(CCC1CCCN1C)NCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C23H29N5O2/c1-16(11-12-17-7-6-14-27(17)2)25-15-21(29)28-20-10-4-3-8-18(20)23(30)26-19-9-5-13-24-22(19)28/h3-5,8-10,13,16-17,25H,6-7,11-12,14-15H2,1-2H3,(H,26,30)
InChIKeyLQJGMKWKBGTTFM-UHFFFAOYSA-N
XLogP3.16
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

11-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;dihydrochloride
CID 70383566
11-[2-[2-(1-ethylpyrrolidin-2-yl)ethylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
CID 67931471
11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70475556
11-[2-[ethyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
CID 14674792
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
11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
CID 19827746
11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 15925629
N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]acetamide
CID 15050950
11-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 19801656
ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
CID 70247384
N-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
CID 14210031

Frequently Asked Questions

What is the IUPAC name of 11-[2-[4-(1-methylpyrrolidin-2-yl)butan-2-ylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[2-[4-(1-methylpyrrolidin-2-yl)butan-2-ylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 67946548) is 11-[2-[4-(1-methylpyrrolidin-2-yl)butan-2-ylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[2-[4-(1-methylpyrrolidin-2-yl)butan-2-ylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[2-[4-(1-methylpyrrolidin-2-yl)butan-2-ylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is CC(CCC1CCCN1C)NCC(=O)N1c2ccccc2C(=O)Nc2cccnc21.
What is the InChIKey of 11-[2-[4-(1-methylpyrrolidin-2-yl)butan-2-ylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is LQJGMKWKBGTTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-16(11-12-17-7-6-14-27(17)2)25-15-21(29)28-20-10-4-3-8-18(20)23(30)26-19-9-5-13-24-22(19)28/h3-5,8-10,13,16-17,25H,6-7,11-12,14-15H2,1-2H3,(H,26,30).
What are the key properties of 11-[2-[4-(1-methylpyrrolidin-2-yl)butan-2-ylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-[2-[4-(1-methylpyrrolidin-2-yl)butan-2-ylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 407.52 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[4-(1-methylpyrrolidin-2-yl)butan-2-ylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 67946548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).