6-ethyl-3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one

C30H38N6O3 — CID 51668108

IUPAC6-ethyl-3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one
SMILESCCC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(OC)cc1)Cc1cc2cc(CC)ccc2[nH]c1=O
InChIInChI=1S/C30H38N6O3/c1-4-7-28(29-32-33-34-36(29)20-26-8-6-15-39-26)35(18-22-9-12-25(38-3)13-10-22)19-24-17-23-16-21(5-2)11-14-27(23)31-30(24)37/h9-14,16-17,26,28H,4-8,15,18-20H2,1-3H3,(H,31,37)/t26-,28-/m1/s1
InChIKeyMTIJPHKRDJAOIX-IXCJQBJRSA-N
MW530.67 g/mol
LogP4.81
Rot. Bonds12

About 6-ethyl-3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one

6-ethyl-3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one (PubChem CID 51668108) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 6-ethyl-3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-ethyl-3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one
PubChem CID51668108
Molecular FormulaC30H38N6O3
Molecular Weight530.67 g/mol
Exact Mass530.30
IUPAC Name6-ethyl-3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one
SMILESCCC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(OC)cc1)Cc1cc2cc(CC)ccc2[nH]c1=O
InChIInChI=1S/C30H38N6O3/c1-4-7-28(29-32-33-34-36(29)20-26-8-6-15-39-26)35(18-22-9-12-25(38-3)13-10-22)19-24-17-23-16-21(5-2)11-14-27(23)31-30(24)37/h9-14,16-17,26,28H,4-8,15,18-20H2,1-3H3,(H,31,37)/t26-,28-/m1/s1
InChIKeyMTIJPHKRDJAOIX-IXCJQBJRSA-N
XLogP4.81
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-ethyl-3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[1,3-benzodioxol-5-ylmethyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199402
3-[[benzyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199507
3-[[benzyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 51667813
3-[(S)-[benzyl(ethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 6550980
3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 98104247
3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199446
3-[[1,3-benzodioxol-5-ylmethyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200976
3-[[cyclohexyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 51668192
6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 3176678
3-[[cyclopentyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 51668136
3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 124900277
7-[[(2-methoxyphenyl)methyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 98104044

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 6-ethyl-3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one (CID 51668108) is 6-ethyl-3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-ethyl-3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-ethyl-3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one is CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(OC)cc1)Cc1cc2cc(CC)ccc2[nH]c1=O.
What is the InChIKey of 6-ethyl-3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one?
The InChIKey is MTIJPHKRDJAOIX-IXCJQBJRSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-4-7-28(29-32-33-34-36(29)20-26-8-6-15-39-26)35(18-22-9-12-25(38-3)13-10-22)19-24-17-23-16-21(5-2)11-14-27(23)31-30(24)37/h9-14,16-17,26,28H,4-8,15,18-20H2,1-3H3,(H,31,37)/t26-,28-/m1/s1.
What are the key properties of 6-ethyl-3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one?
6-ethyl-3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one has a molecular weight of 530.67 g/mol, XLogP of 4.81, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 51668108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).