(E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(quinolin-4-ylmethyl)prop-2-enamide

C23H23N5O2 — CID 10026108

IUPAC(E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(quinolin-4-ylmethyl)prop-2-enamide
SMILESCN1CC(=O)Nc2ncc(/C=C/C(=O)N(C)Cc3ccnc4ccccc34)cc2C1
InChIInChI=1S/C23H23N5O2/c1-27-13-18-11-16(12-25-23(18)26-21(29)15-27)7-8-22(30)28(2)14-17-9-10-24-20-6-4-3-5-19(17)20/h3-12H,13-15H2,1-2H3,(H,25,26,29)/b8-7+
InChIKeyPBEPIKPWJOEAJK-BQYQJAHWSA-N
MW401.47 g/mol
LogP2.69
Rot. Bonds4

About (E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(quinolin-4-ylmethyl)prop-2-enamide

(E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(quinolin-4-ylmethyl)prop-2-enamide (PubChem CID 10026108) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is (E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(quinolin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(quinolin-4-ylmethyl)prop-2-enamide
PubChem CID10026108
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name(E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(quinolin-4-ylmethyl)prop-2-enamide
SMILESCN1CC(=O)Nc2ncc(/C=C/C(=O)N(C)Cc3ccnc4ccccc34)cc2C1
InChIInChI=1S/C23H23N5O2/c1-27-13-18-11-16(12-25-23(18)26-21(29)15-27)7-8-22(30)28(2)14-17-9-10-24-20-6-4-3-5-19(17)20/h3-12H,13-15H2,1-2H3,(H,25,26,29)/b8-7+
InChIKeyPBEPIKPWJOEAJK-BQYQJAHWSA-N
XLogP2.69
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(quinolin-4-ylmethyl)prop-2-enamide with MolForge

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Related Compounds

N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-1-ylmethyl)prop-2-enamide
CID 66967299
N-[(2-chlorophenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
CID 66966902
(E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-[(2-phenylphenyl)methyl]prop-2-enamide;hydrochloride
CID 10004572
N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
CID 66966887
(E)-N-methyl-N-[(2-methyl-1H-indol-3-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
CID 59277609
(E)-N-[(3-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 10344417
N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-2-ylmethyl)prop-2-enamide
CID 66966186
(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 10366829
N-methyl-N-[(3-methyl-1H-inden-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
CID 66967265
(E)-N-[(2,5-dimethoxyphenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 10343560
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 66967348
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 10094244

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(quinolin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(quinolin-4-ylmethyl)prop-2-enamide (CID 10026108) is (E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(quinolin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(quinolin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(quinolin-4-ylmethyl)prop-2-enamide is CN1CC(=O)Nc2ncc(/C=C/C(=O)N(C)Cc3ccnc4ccccc34)cc2C1.
What is the InChIKey of (E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(quinolin-4-ylmethyl)prop-2-enamide?
The InChIKey is PBEPIKPWJOEAJK-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-27-13-18-11-16(12-25-23(18)26-21(29)15-27)7-8-22(30)28(2)14-17-9-10-24-20-6-4-3-5-19(17)20/h3-12H,13-15H2,1-2H3,(H,25,26,29)/b8-7+.
What are the key properties of (E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(quinolin-4-ylmethyl)prop-2-enamide?
(E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(quinolin-4-ylmethyl)prop-2-enamide has a molecular weight of 401.47 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(quinolin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 10026108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).