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

C29H36ClN5O4 — CID 10053374

IUPAC(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;hydrochloride
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(CCCN2CCOCC2)CC(=O)N3)oc2ccccc12.Cl
InChIInChI=1S/C29H35N5O4.ClH/c1-21-24-6-3-4-7-25(24)38-26(21)19-32(2)28(36)9-8-22-16-23-18-34(20-27(35)31-29(23)30-17-22)11-5-10-33-12-14-37-15-13-33;/h3-4,6-9,16-17H,5,10-15,18-20H2,1-2H3,(H,30,31,35);1H/b9-8+;
InChIKeyUGPYYVSJFSTHAL-HRNDJLQDSA-N
MW554.09 g/mol
LogP3.71
Rot. Bonds8

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

(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;hydrochloride (PubChem CID 10053374) has the molecular formula C29H36ClN5O4 and a molecular weight of 554.09 g/mol. Its IUPAC name is (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;hydrochloride
PubChem CID10053374
Molecular FormulaC29H36ClN5O4
Molecular Weight554.09 g/mol
Exact Mass553.25
IUPAC Name(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;hydrochloride
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(CCCN2CCOCC2)CC(=O)N3)oc2ccccc12.Cl
InChIInChI=1S/C29H35N5O4.ClH/c1-21-24-6-3-4-7-25(24)38-26(21)19-32(2)28(36)9-8-22-16-23-18-34(20-27(35)31-29(23)30-17-22)11-5-10-33-12-14-37-15-13-33;/h3-4,6-9,16-17H,5,10-15,18-20H2,1-2H3,(H,30,31,35);1H/b9-8+;
InChIKeyUGPYYVSJFSTHAL-HRNDJLQDSA-N
XLogP3.71
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.09
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;hydrochloride (CID 10053374) is (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;hydrochloride is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(CCCN2CCOCC2)CC(=O)N3)oc2ccccc12.Cl.
What is the InChIKey of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;hydrochloride?
The InChIKey is UGPYYVSJFSTHAL-HRNDJLQDSA-N. The full InChI is InChI=1S/C29H35N5O4.ClH/c1-21-24-6-3-4-7-25(24)38-26(21)19-32(2)28(36)9-8-22-16-23-18-34(20-27(35)31-29(23)30-17-22)11-5-10-33-12-14-37-15-13-33;/h3-4,6-9,16-17H,5,10-15,18-20H2,1-2H3,(H,30,31,35);1H/b9-8+;.
What are the key properties of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;hydrochloride?
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;hydrochloride has a molecular weight of 554.09 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[4-(3-morpholin-4-ylpropyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 10053374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).