3-[[benzyl-[1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one

C30H32N6O — CID 3199192

IUPAC3-[[benzyl-[1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(CC)c3nnnn3Cc3ccccc3)cc2c1
InChIInChI=1S/C30H32N6O/c1-3-22-15-16-27-25(17-22)18-26(30(37)31-27)21-35(19-23-11-7-5-8-12-23)28(4-2)29-32-33-34-36(29)20-24-13-9-6-10-14-24/h5-18,28H,3-4,19-21H2,1-2H3,(H,31,37)
InChIKeyGAYPDNVRHPXIDQ-UHFFFAOYSA-N
MW492.63 g/mol
LogP5.28
Rot. Bonds10

About 3-[[benzyl-[1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one

3-[[benzyl-[1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 3199192) has the molecular formula C30H32N6O and a molecular weight of 492.63 g/mol. Its IUPAC name is 3-[[benzyl-[1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl-[1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
PubChem CID3199192
Molecular FormulaC30H32N6O
Molecular Weight492.63 g/mol
Exact Mass492.26
IUPAC Name3-[[benzyl-[1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(CC)c3nnnn3Cc3ccccc3)cc2c1
InChIInChI=1S/C30H32N6O/c1-3-22-15-16-27-25(17-22)18-26(30(37)31-27)21-35(19-23-11-7-5-8-12-23)28(4-2)29-32-33-34-36(29)20-24-13-9-6-10-14-24/h5-18,28H,3-4,19-21H2,1-2H3,(H,31,37)
InChIKeyGAYPDNVRHPXIDQ-UHFFFAOYSA-N
XLogP5.28
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 98103984
3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1465016
8-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1464880
6-ethyl-3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one
CID 3199214
3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199444
3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200841
6-methoxy-3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3199419
3-[[[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1465460
3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-[(4-methylphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 98103672
3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3199773
3-[[benzyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3200824
3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464556

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl-[1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one (CID 3199192) is 3-[[benzyl-[1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl-[1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl-[1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(CC)c3nnnn3Cc3ccccc3)cc2c1.
What is the InChIKey of 3-[[benzyl-[1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?
The InChIKey is GAYPDNVRHPXIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O/c1-3-22-15-16-27-25(17-22)18-26(30(37)31-27)21-35(19-23-11-7-5-8-12-23)28(4-2)29-32-33-34-36(29)20-24-13-9-6-10-14-24/h5-18,28H,3-4,19-21H2,1-2H3,(H,31,37).
What are the key properties of 3-[[benzyl-[1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?
3-[[benzyl-[1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 492.63 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-[1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 3199192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).