11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

C27H35N5O2 — CID 15925629

IUPAC11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cccnc2N(C(=O)CCCN2CCCC(CCN3CCCC3)C2)c2ccccc21
InChIInChI=1S/C27H35N5O2/c33-25(12-7-18-31-17-6-8-21(20-31)13-19-30-15-3-4-16-30)32-24-11-2-1-9-22(24)27(34)29-23-10-5-14-28-26(23)32/h1-2,5,9-11,14,21H,3-4,6-8,12-13,15-20H2,(H,29,34)
InChIKeyBLXPNQFEQKZOQD-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.29
Rot. Bonds7

About 11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 15925629) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID15925629
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cccnc2N(C(=O)CCCN2CCCC(CCN3CCCC3)C2)c2ccccc21
InChIInChI=1S/C27H35N5O2/c33-25(12-7-18-31-17-6-8-21(20-31)13-19-30-15-3-4-16-30)32-24-11-2-1-9-22(24)27(34)29-23-10-5-14-28-26(23)32/h1-2,5,9-11,14,21H,3-4,6-8,12-13,15-20H2,(H,29,34)
InChIKeyBLXPNQFEQKZOQD-UHFFFAOYSA-N
XLogP4.29
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

11-[2-[3-(3-piperidin-1-ylpropyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14374306
N,N-diethyl-1-[3-[1-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperidin-3-yl]propyl]piperidine-3-carboxamide
CID 19804226
11-[6-(4-propylpiperazin-1-yl)hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70385094
11-[3-(2-pyrrolidin-1-ylethyl)azepane-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
CID 54275556
11-(4-bromobutanoyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70384680
N-methyl-N-[3-[1-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperidin-3-yl]propyl]benzamide
CID 14374305
11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70384090
2-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]isoindole-1,3-dione
CID 15050955
11-[4-(dimethylamino)butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14054136
11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 15924290
11-[3-[3-(dimethylamino)propyl]piperidine-1-carbonyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14369633
hydron;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dichloride
CID 24883431

Frequently Asked Questions

What is the IUPAC name of 11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 15925629) is 11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is O=C1Nc2cccnc2N(C(=O)CCCN2CCCC(CCN3CCCC3)C2)c2ccccc21.
What is the InChIKey of 11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is BLXPNQFEQKZOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c33-25(12-7-18-31-17-6-8-21(20-31)13-19-30-15-3-4-16-30)32-24-11-2-1-9-22(24)27(34)29-23-10-5-14-28-26(23)32/h1-2,5,9-11,14,21H,3-4,6-8,12-13,15-20H2,(H,29,34).
What are the key properties of 11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 461.61 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 15925629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).