1-[5-methyl-2-(1-methylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride

C30H33ClN4O3 — CID 68657227

IUPAC1-[5-methyl-2-(1-methylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride
SMILESCN1CCCC1C(=O)N1CCc2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc3n2C)C1.Cl
InChIInChI=1S/C30H32N4O3.ClH/c1-31-14-6-9-27(31)30(36)33-15-13-26-25(19-33)24-11-10-22(17-28(24)32(26)2)34-16-12-23(18-29(34)35)37-20-21-7-4-3-5-8-21;/h3-5,7-8,10-12,16-18,27H,6,9,13-15,19-20H2,1-2H3;1H
InChIKeyOORWQBKITKIBBY-UHFFFAOYSA-N
MW533.07 g/mol
LogP4.31
Rot. Bonds5

About 1-[5-methyl-2-(1-methylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride

1-[5-methyl-2-(1-methylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride (PubChem CID 68657227) has the molecular formula C30H33ClN4O3 and a molecular weight of 533.07 g/mol. Its IUPAC name is 1-[5-methyl-2-(1-methylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[5-methyl-2-(1-methylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride
PubChem CID68657227
Molecular FormulaC30H33ClN4O3
Molecular Weight533.07 g/mol
Exact Mass532.22
IUPAC Name1-[5-methyl-2-(1-methylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride
SMILESCN1CCCC1C(=O)N1CCc2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc3n2C)C1.Cl
InChIInChI=1S/C30H32N4O3.ClH/c1-31-14-6-9-27(31)30(36)33-15-13-26-25(19-33)24-11-10-22(17-28(24)32(26)2)34-16-12-23(18-29(34)35)37-20-21-7-4-3-5-8-21;/h3-5,7-8,10-12,16-18,27H,6,9,13-15,19-20H2,1-2H3;1H
InChIKeyOORWQBKITKIBBY-UHFFFAOYSA-N
XLogP4.31
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.07
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[5-methyl-2-(1-methylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride with MolForge

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Related Compounds

1-(3-Methyl-3,12-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4(9),5,7-tetraen-6-yl)-4-phenylmethoxypyridin-2-one
CID 49836016
4-(Benzyloxy)-1-(10-methyl-1,2,3,4,5,10-hexahydroazepino[3,4-b]indol-8-yl)pyridin-2(1H)-one
CID 49869488
1-(2-Acetyl-5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)-4-(benzyloxy)pyridin-2(1H)-one
CID 44194482
4-(benzyloxy)-1-(2-(2-hydroxyethyl)-5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2(1H)-one
CID 44194749
4-(benzyloxy)-1-(2,5-dimethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2(1H)-one
CID 44194849
1-(5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-(trifluoromethyl)benzyloxy)pyridin-2(1H)-one
CID 44194853
4-(4-chlorobenzyloxy)-1-(5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2(1H)-one
CID 44194954
4-(Benzyloxy)-1-(9-methyl-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indol-7-yl)pyridin-2(1h)-one
CID 50908737
4-(4-chlorobenzyloxy)-1-(2,9-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2(1H)-one
CID 52941539
4-(benzyloxy)-1-(2,9-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2(1H)-one
CID 52941699
4-(benzyloxy)-1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)pyridin-2(1H)-one
CID 52942456
1-(2,9-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-yl)-4-(4-(trifluoromethyl)benzyloxy)pyridin-2(1H)-one
CID 52948835

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-(1-methylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride?
The IUPAC name of 1-[5-methyl-2-(1-methylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride (CID 68657227) is 1-[5-methyl-2-(1-methylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride.
What is the SMILES notation for 1-[5-methyl-2-(1-methylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride?
The canonical SMILES for 1-[5-methyl-2-(1-methylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride is CN1CCCC1C(=O)N1CCc2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc3n2C)C1.Cl.
What is the InChIKey of 1-[5-methyl-2-(1-methylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride?
The InChIKey is OORWQBKITKIBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3.ClH/c1-31-14-6-9-27(31)30(36)33-15-13-26-25(19-33)24-11-10-22(17-28(24)32(26)2)34-16-12-23(18-29(34)35)37-20-21-7-4-3-5-8-21;/h3-5,7-8,10-12,16-18,27H,6,9,13-15,19-20H2,1-2H3;1H.
What are the key properties of 1-[5-methyl-2-(1-methylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride?
1-[5-methyl-2-(1-methylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride has a molecular weight of 533.07 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-(1-methylpyrrolidine-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride is sourced from PubChem (CID 68657227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).