3-[[2-hydroxyethyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

C27H34N6O3 — CID 1079800

IUPAC3-[[2-hydroxyethyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(Cn2nnnc2[C@H](C(C)C)N(CCO)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1
InChIInChI=1S/C27H34N6O3/c1-17(2)25(26-29-30-31-33(26)15-20-6-8-22(36-5)9-7-20)32(10-11-34)16-21-14-23-19(4)12-18(3)13-24(23)28-27(21)35/h6-9,12-14,17,25,34H,10-11,15-16H2,1-5H3,(H,28,35)/t25-/m0/s1
InChIKeyUDSQSBZWMGXIEP-VWLOTQADSA-N
MW490.61 g/mol
LogP3.38
Rot. Bonds10

About 3-[[2-hydroxyethyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[[2-hydroxyethyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 1079800) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-[[2-hydroxyethyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[2-hydroxyethyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID1079800
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name3-[[2-hydroxyethyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(Cn2nnnc2[C@H](C(C)C)N(CCO)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1
InChIInChI=1S/C27H34N6O3/c1-17(2)25(26-29-30-31-33(26)15-20-6-8-22(36-5)9-7-20)32(10-11-34)16-21-14-23-19(4)12-18(3)13-24(23)28-27(21)35/h6-9,12-14,17,25,34H,10-11,15-16H2,1-5H3,(H,28,35)/t25-/m0/s1
InChIKeyUDSQSBZWMGXIEP-VWLOTQADSA-N
XLogP3.38
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[2-hydroxyethyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1436775
3-[[2-hydroxyethyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]butyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3203691
8-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1436431
3-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1465154
3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171457
3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1159182
3-[(S)-(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1159197
3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464556
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3203320
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-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-[(4-methylphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 98103672
ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-hydroxyethyl)amino]-2-methylpropyl]tetrazol-1-yl]acetate
CID 3203393

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxyethyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[2-hydroxyethyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 1079800) is 3-[[2-hydroxyethyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[2-hydroxyethyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[2-hydroxyethyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is COc1ccc(Cn2nnnc2[C@H](C(C)C)N(CCO)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1.
What is the InChIKey of 3-[[2-hydroxyethyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is UDSQSBZWMGXIEP-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-17(2)25(26-29-30-31-33(26)15-20-6-8-22(36-5)9-7-20)32(10-11-34)16-21-14-23-19(4)12-18(3)13-24(23)28-27(21)35/h6-9,12-14,17,25,34H,10-11,15-16H2,1-5H3,(H,28,35)/t25-/m0/s1.
What are the key properties of 3-[[2-hydroxyethyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[[2-hydroxyethyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 490.61 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxyethyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1079800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).