1-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxybenzoyl]pyrrolidine-3-carbonitrile

C28H28N6O3 — CID 123703165

IUPAC1-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxybenzoyl]pyrrolidine-3-carbonitrile
SMILESCCOc1cc(C(=O)N2CCC(C#N)C2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1ccccc1N2C
InChIInChI=1S/C28H28N6O3/c1-4-37-25-13-19(27(35)34-12-11-18(15-29)17-34)9-10-21(25)31-26-14-23-24(16-30-26)33(3)28(36)20-7-5-6-8-22(20)32(23)2/h5-10,13-14,16,18H,4,11-12,17H2,1-3H3,(H,30,31)
InChIKeySJSISGBMLQNNAQ-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.57
Rot. Bonds5

About 1-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxybenzoyl]pyrrolidine-3-carbonitrile

1-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxybenzoyl]pyrrolidine-3-carbonitrile (PubChem CID 123703165) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 1-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxybenzoyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxybenzoyl]pyrrolidine-3-carbonitrile
PubChem CID123703165
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name1-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxybenzoyl]pyrrolidine-3-carbonitrile
SMILESCCOc1cc(C(=O)N2CCC(C#N)C2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1ccccc1N2C
InChIInChI=1S/C28H28N6O3/c1-4-37-25-13-19(27(35)34-12-11-18(15-29)17-34)9-10-21(25)31-26-14-23-24(16-30-26)33(3)28(36)20-7-5-6-8-22(20)32(23)2/h5-10,13-14,16,18H,4,11-12,17H2,1-3H3,(H,30,31)
InChIKeySJSISGBMLQNNAQ-UHFFFAOYSA-N
XLogP4.57
TPSA101.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxybenzoyl]pyrrolidine-3-carbonitrile?
The IUPAC name of 1-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxybenzoyl]pyrrolidine-3-carbonitrile (CID 123703165) is 1-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxybenzoyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxybenzoyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxybenzoyl]pyrrolidine-3-carbonitrile is CCOc1cc(C(=O)N2CCC(C#N)C2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1ccccc1N2C.
What is the InChIKey of 1-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxybenzoyl]pyrrolidine-3-carbonitrile?
The InChIKey is SJSISGBMLQNNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-4-37-25-13-19(27(35)34-12-11-18(15-29)17-34)9-10-21(25)31-26-14-23-24(16-30-26)33(3)28(36)20-7-5-6-8-22(20)32(23)2/h5-10,13-14,16,18H,4,11-12,17H2,1-3H3,(H,30,31).
What are the key properties of 1-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxybenzoyl]pyrrolidine-3-carbonitrile?
1-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxybenzoyl]pyrrolidine-3-carbonitrile has a molecular weight of 496.57 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5,11-dimethyl-6-oxopyrido[4,3-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxybenzoyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 123703165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).