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

C29H31ClN4O3 — CID 68657698

IUPAC1-[5-methyl-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride
SMILESCl.Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CN(C(=O)[C@@H]1CCCN1)CC2
InChIInChI=1S/C29H30N4O3.ClH/c1-31-26-12-14-32(29(35)25-8-5-13-30-25)18-24(26)23-10-9-21(16-27(23)31)33-15-11-22(17-28(33)34)36-19-20-6-3-2-4-7-20;/h2-4,6-7,9-11,15-17,25,30H,5,8,12-14,18-19H2,1H3;1H/t25-;/m0./s1
InChIKeyUAXBVVBOEMZZPV-UQIIZPHYSA-N
MW519.05 g/mol
LogP3.97
Rot. Bonds5

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

1-[5-methyl-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride (PubChem CID 68657698) has the molecular formula C29H31ClN4O3 and a molecular weight of 519.05 g/mol. Its IUPAC name is 1-[5-methyl-2-[(2S)-pyrrolidine-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-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride
PubChem CID68657698
Molecular FormulaC29H31ClN4O3
Molecular Weight519.05 g/mol
Exact Mass518.21
IUPAC Name1-[5-methyl-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride
SMILESCl.Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CN(C(=O)[C@@H]1CCCN1)CC2
InChIInChI=1S/C29H30N4O3.ClH/c1-31-26-12-14-32(29(35)25-8-5-13-30-25)18-24(26)23-10-9-21(16-27(23)31)33-15-11-22(17-28(33)34)36-19-20-6-3-2-4-7-20;/h2-4,6-7,9-11,15-17,25,30H,5,8,12-14,18-19H2,1H3;1H/t25-;/m0./s1
InChIKeyUAXBVVBOEMZZPV-UQIIZPHYSA-N
XLogP3.97
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.05
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-[(2S)-pyrrolidine-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-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride (CID 68657698) is 1-[5-methyl-2-[(2S)-pyrrolidine-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-[(2S)-pyrrolidine-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-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride is Cl.Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CN(C(=O)[C@@H]1CCCN1)CC2.
What is the InChIKey of 1-[5-methyl-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride?
The InChIKey is UAXBVVBOEMZZPV-UQIIZPHYSA-N. The full InChI is InChI=1S/C29H30N4O3.ClH/c1-31-26-12-14-32(29(35)25-8-5-13-30-25)18-24(26)23-10-9-21(16-27(23)31)33-15-11-22(17-28(33)34)36-19-20-6-3-2-4-7-20;/h2-4,6-7,9-11,15-17,25,30H,5,8,12-14,18-19H2,1H3;1H/t25-;/m0./s1.
What are the key properties of 1-[5-methyl-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride?
1-[5-methyl-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride has a molecular weight of 519.05 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride is sourced from PubChem (CID 68657698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).