3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one

C27H34N6O2 — CID 1464698

IUPAC3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C27H34N6O2/c1-7-24(25-29-30-31-33(25)27(3,4)5)32(16-19-10-8-18(2)9-11-19)17-21-14-20-15-22(35-6)12-13-23(20)28-26(21)34/h8-15,24H,7,16-17H2,1-6H3,(H,28,34)/t24-/m1/s1
InChIKeyKUSLNVUVTLEAAP-XMMPIXPASA-N
MW474.61 g/mol
LogP4.74
Rot. Bonds8

About 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one

3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 1464698) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID1464698
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C27H34N6O2/c1-7-24(25-29-30-31-33(25)27(3,4)5)32(16-19-10-8-18(2)9-11-19)17-21-14-20-15-22(35-6)12-13-23(20)28-26(21)34/h8-15,24H,7,16-17H2,1-6H3,(H,28,34)/t24-/m1/s1
InChIKeyKUSLNVUVTLEAAP-XMMPIXPASA-N
XLogP4.74
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200737
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200727
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199208
3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199483
3-[[(4-methoxyphenyl)methyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199249
3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200841
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199433
3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199238
6-methoxy-3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one
CID 3199475
3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199486
3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199444
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-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one (CID 1464698) is 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one is CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O.
What is the InChIKey of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is KUSLNVUVTLEAAP-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34N6O2/c1-7-24(25-29-30-31-33(25)27(3,4)5)32(16-19-10-8-18(2)9-11-19)17-21-14-20-15-22(35-6)12-13-23(20)28-26(21)34/h8-15,24H,7,16-17H2,1-6H3,(H,28,34)/t24-/m1/s1.
What are the key properties of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 474.61 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1464698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).