3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one

C30H38N6O4 — CID 98103539

IUPAC3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O
InChIInChI=1S/C30H38N6O4/c1-5-26(29-32-33-34-36(29)19-24-7-6-14-40-24)35(13-12-21-9-11-27(38-3)28(16-21)39-4)18-23-17-22-10-8-20(2)15-25(22)31-30(23)37/h8-11,15-17,24,26H,5-7,12-14,18-19H2,1-4H3,(H,31,37)/t24-,26-/m0/s1
InChIKeyLNZVZCWSDLYUMC-AHWVRZQESA-N
MW546.67 g/mol
LogP4.22
Rot. Bonds12

About 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one

3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 98103539) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID98103539
Molecular FormulaC30H38N6O4
Molecular Weight546.67 g/mol
Exact Mass546.30
IUPAC Name3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O
InChIInChI=1S/C30H38N6O4/c1-5-26(29-32-33-34-36(29)19-24-7-6-14-40-24)35(13-12-21-9-11-27(38-3)28(16-21)39-4)18-23-17-22-10-8-20(2)15-25(22)31-30(23)37/h8-11,15-17,24,26H,5-7,12-14,18-19H2,1-4H3,(H,31,37)/t24-,26-/m0/s1
InChIKeyLNZVZCWSDLYUMC-AHWVRZQESA-N
XLogP4.22
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

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-[[benzyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 51667619
3-[[cyclopentyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199282
3-[[benzyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199507
5,7-dimethyl-3-[[(4-methylphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
CID 51667771
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3201251
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 98103476
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3199726
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
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-[[[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 98103637
6-methyl-3-[[[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 51667947

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 98103539) is 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one is CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O.
What is the InChIKey of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is LNZVZCWSDLYUMC-AHWVRZQESA-N. The full InChI is InChI=1S/C30H38N6O4/c1-5-26(29-32-33-34-36(29)19-24-7-6-14-40-24)35(13-12-21-9-11-27(38-3)28(16-21)39-4)18-23-17-22-10-8-20(2)15-25(22)31-30(23)37/h8-11,15-17,24,26H,5-7,12-14,18-19H2,1-4H3,(H,31,37)/t24-,26-/m0/s1.
What are the key properties of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 546.67 g/mol, XLogP of 4.22, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 98103539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).