3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one

C31H34N6O3 — CID 98103984

IUPAC3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1
InChIInChI=1S/C31H34N6O3/c1-4-29(30-33-34-35-37(30)20-22-9-7-6-8-10-22)36(19-23-11-13-26(39-3)14-12-23)21-25-17-24-18-27(40-5-2)15-16-28(24)32-31(25)38/h6-18,29H,4-5,19-21H2,1-3H3,(H,32,38)/t29-/m0/s1
InChIKeyDHUBJANSTVXKKY-LJAQVGFWSA-N
MW538.65 g/mol
LogP5.12
Rot. Bonds12

About 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one

3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 98103984) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID98103984
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Name3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1
InChIInChI=1S/C31H34N6O3/c1-4-29(30-33-34-35-37(30)20-22-9-7-6-8-10-22)36(19-23-11-13-26(39-3)14-12-23)21-25-17-24-18-27(40-5-2)15-16-28(24)32-31(25)38/h6-18,29H,4-5,19-21H2,1-3H3,(H,32,38)/t29-/m0/s1
InChIKeyDHUBJANSTVXKKY-LJAQVGFWSA-N
XLogP5.12
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1465016
3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199444
6-ethoxy-3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one
CID 3200963
6-ethoxy-3-[[furan-2-ylmethyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
CID 3201105
3-[[benzyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3200824
3-[[benzyl-[1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199192
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-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[2-(3-methylphenyl)ethyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 98104165
3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1464751
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

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (CID 98103984) is 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1.
What is the InChIKey of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is DHUBJANSTVXKKY-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-4-29(30-33-34-35-37(30)20-22-9-7-6-8-10-22)36(19-23-11-13-26(39-3)14-12-23)21-25-17-24-18-27(40-5-2)15-16-28(24)32-31(25)38/h6-18,29H,4-5,19-21H2,1-3H3,(H,32,38)/t29-/m0/s1.
What are the key properties of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 538.65 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 98103984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).