(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

C22H27ClN4O4 — CID 10478769

IUPAC(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
SMILESCOc1ccc(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(C)CC(=O)N3)cc1OC.Cl
InChIInChI=1S/C22H26N4O4.ClH/c1-25-13-17-9-15(11-23-22(17)24-20(27)14-25)6-8-21(28)26(2)12-16-5-7-18(29-3)19(10-16)30-4;/h5-11H,12-14H2,1-4H3,(H,23,24,27);1H/b8-6+;
InChIKeyWMEVGALZAVVRMB-WVLIHFOGSA-N
MW446.94 g/mol
LogP2.58
Rot. Bonds6

About (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

(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 (PubChem CID 10478769) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10478769
Molecular FormulaC22H27ClN4O4
Molecular Weight446.94 g/mol
Exact Mass446.17
IUPAC Name(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
SMILESCOc1ccc(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(C)CC(=O)N3)cc1OC.Cl
InChIInChI=1S/C22H26N4O4.ClH/c1-25-13-17-9-15(11-23-22(17)24-20(27)14-25)6-8-21(28)26(2)12-16-5-7-18(29-3)19(10-16)30-4;/h5-11H,12-14H2,1-4H3,(H,23,24,27);1H/b8-6+;
InChIKeyWMEVGALZAVVRMB-WVLIHFOGSA-N
XLogP2.58
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(C)CC(=O)N3)cc1OC.Cl.
What is the InChIKey of (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?
The InChIKey is WMEVGALZAVVRMB-WVLIHFOGSA-N. The full InChI is InChI=1S/C22H26N4O4.ClH/c1-25-13-17-9-15(11-23-22(17)24-20(27)14-25)6-8-21(28)26(2)12-16-5-7-18(29-3)19(10-16)30-4;/h5-11H,12-14H2,1-4H3,(H,23,24,27);1H/b8-6+;.
What are the key properties of (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?
(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 has a molecular weight of 446.94 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10478769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).