(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

C23H25N5O2 — CID 59277609

IUPAC(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
SMILESCc1[nH]c2ccccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)CN(C)CC(=O)N2
InChIInChI=1S/C23H25N5O2/c1-15-19(18-6-4-5-7-20(18)25-15)13-28(3)22(30)9-8-16-10-17-12-27(2)14-21(29)26-23(17)24-11-16/h4-11,25H,12-14H2,1-3H3,(H,24,26,29)/b9-8+
InChIKeyGOPZAEKHLAQBDG-CMDGGOBGSA-N
MW403.49 g/mol
LogP2.93
Rot. Bonds4

About (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

(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 (PubChem CID 59277609) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59277609
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name(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
SMILESCc1[nH]c2ccccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)CN(C)CC(=O)N2
InChIInChI=1S/C23H25N5O2/c1-15-19(18-6-4-5-7-20(18)25-15)13-28(3)22(30)9-8-16-10-17-12-27(2)14-21(29)26-23(17)24-11-16/h4-11,25H,12-14H2,1-3H3,(H,24,26,29)/b9-8+
InChIKeyGOPZAEKHLAQBDG-CMDGGOBGSA-N
XLogP2.93
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

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
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
(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
(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-[(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
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
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-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-(1H-indol-6-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
CID 66966864
N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide
CID 68913817
(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
(E)-N-[(3,4-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 10478769

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1[nH]c2ccccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)CN(C)CC(=O)N2.
What is the InChIKey of (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?
The InChIKey is GOPZAEKHLAQBDG-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-15-19(18-6-4-5-7-20(18)25-15)13-28(3)22(30)9-8-16-10-17-12-27(2)14-21(29)26-23(17)24-11-16/h4-11,25H,12-14H2,1-3H3,(H,24,26,29)/b9-8+.
What are the key properties of (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?
(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 has a molecular weight of 403.49 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59277609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).