11-[2-[ethyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one

C23H29N5O2 — CID 14674792

IUPAC11-[2-[ethyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
SMILESCCN(CCC1CCCN1C)CC(=O)N1c2ccccc2NC(=O)c2cccnc21
InChIInChI=1S/C23H29N5O2/c1-3-27(15-12-17-8-7-14-26(17)2)16-21(29)28-20-11-5-4-10-19(20)25-23(30)18-9-6-13-24-22(18)28/h4-6,9-11,13,17H,3,7-8,12,14-16H2,1-2H3,(H,25,30)
InChIKeyBTGXNACJVHXWDP-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.12
Rot. Bonds6

About 11-[2-[ethyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one

11-[2-[ethyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one (PubChem CID 14674792) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 11-[2-[ethyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name11-[2-[ethyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
PubChem CID14674792
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name11-[2-[ethyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
SMILESCCN(CCC1CCCN1C)CC(=O)N1c2ccccc2NC(=O)c2cccnc21
InChIInChI=1S/C23H29N5O2/c1-3-27(15-12-17-8-7-14-26(17)2)16-21(29)28-20-11-5-4-10-19(20)25-23(30)18-9-6-13-24-22(18)28/h4-6,9-11,13,17H,3,7-8,12,14-16H2,1-2H3,(H,25,30)
InChIKeyBTGXNACJVHXWDP-UHFFFAOYSA-N
XLogP3.12
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[2-[ethyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one?
The IUPAC name of 11-[2-[ethyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one (CID 14674792) is 11-[2-[ethyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one.
What is the SMILES notation for 11-[2-[ethyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one?
The canonical SMILES for 11-[2-[ethyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one is CCN(CCC1CCCN1C)CC(=O)N1c2ccccc2NC(=O)c2cccnc21.
What is the InChIKey of 11-[2-[ethyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one?
The InChIKey is BTGXNACJVHXWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-3-27(15-12-17-8-7-14-26(17)2)16-21(29)28-20-11-5-4-10-19(20)25-23(30)18-9-6-13-24-22(18)28/h4-6,9-11,13,17H,3,7-8,12,14-16H2,1-2H3,(H,25,30).
What are the key properties of 11-[2-[ethyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one?
11-[2-[ethyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one has a molecular weight of 407.52 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[ethyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one is sourced from PubChem (CID 14674792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).