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

C23H25N5O2 — CID 10455895

IUPAC(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
SMILESCN1CC(=O)Nc2ncc(/C=C/C(=O)N(C)Cc3cc4ccccc4n3C)cc2C1
InChIInChI=1S/C23H25N5O2/c1-26-13-18-10-16(12-24-23(18)25-21(29)15-26)8-9-22(30)27(2)14-19-11-17-6-4-5-7-20(17)28(19)3/h4-12H,13-15H2,1-3H3,(H,24,25,29)/b9-8+
InChIKeyBRQBYSQEABLADC-CMDGGOBGSA-N
MW403.49 g/mol
LogP2.63
Rot. Bonds4

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

(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide (PubChem CID 10455895) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
PubChem CID10455895
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
SMILESCN1CC(=O)Nc2ncc(/C=C/C(=O)N(C)Cc3cc4ccccc4n3C)cc2C1
InChIInChI=1S/C23H25N5O2/c1-26-13-18-10-16(12-24-23(18)25-21(29)15-26)8-9-22(30)27(2)14-19-11-17-6-4-5-7-20(17)28(19)3/h4-12H,13-15H2,1-3H3,(H,24,25,29)/b9-8+
InChIKeyBRQBYSQEABLADC-CMDGGOBGSA-N
XLogP2.63
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.63
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-N-[(1-methylindol-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide with MolForge

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Related Compounds

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CID 121280694
1H-Indole-1-acetamide, N-(5-chloro-2-pyridinyl)-2-[[[1-(1-methylethyl)-4-piperidinyl]amino]carbonyl]-
CID 10095455
Indole Naphthyridinone
CID 5288607
Piperazine, 1-(3-(ethylamino)-2-pyridinyl)-4-(1H-indol-2-ylcarbonyl)-
CID 453217
1H-indol-2-yl-[4-[[3-(isopropylamino)-2-pyridyl]-methyl-amino]-1-piperidyl]methanone
CID 462952
6H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-ethyl-5,11-dihydro-2-(1H-indol-3-yl)-5-methyl-
CID 466843
Aminopyridine 5
CID 6539892
Acetamido deriv. 12
CID 6539894
Acetamido deriv. 13
CID 6539895
Indole naphthyridinone 21
CID 6539896

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[(1-methylindol-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 10455895) is (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide is CN1CC(=O)Nc2ncc(/C=C/C(=O)N(C)Cc3cc4ccccc4n3C)cc2C1.
What is the InChIKey of (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?
The InChIKey is BRQBYSQEABLADC-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-26-13-18-10-16(12-24-23(18)25-21(29)15-26)8-9-22(30)27(2)14-19-11-17-6-4-5-7-20(17)28(19)3/h4-12H,13-15H2,1-3H3,(H,24,25,29)/b9-8+.
What are the key properties of (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?
(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide has a molecular weight of 403.49 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide is sourced from PubChem (CID 10455895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).