3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

C28H36N6O2 — CID 1436116

IUPAC3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)[C@H](c2nnnn2C(C)(C)C)C(C)C)cc1
InChIInChI=1S/C28H36N6O2/c1-18(2)25(26-30-31-32-34(26)28(4,5)6)33(16-20-9-12-23(36-7)13-10-20)17-22-15-21-11-8-19(3)14-24(21)29-27(22)35/h8-15,18,25H,16-17H2,1-7H3,(H,29,35)/t25-/m0/s1
InChIKeyRBWFZDDOFWTDLX-VWLOTQADSA-N
MW488.64 g/mol
LogP4.99
Rot. Bonds8

About 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 1436116) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID1436116
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)[C@H](c2nnnn2C(C)(C)C)C(C)C)cc1
InChIInChI=1S/C28H36N6O2/c1-18(2)25(26-30-31-32-34(26)28(4,5)6)33(16-20-9-12-23(36-7)13-10-20)17-22-15-21-11-8-19(3)14-24(21)29-27(22)35/h8-15,18,25H,16-17H2,1-7H3,(H,29,35)/t25-/m0/s1
InChIKeyRBWFZDDOFWTDLX-VWLOTQADSA-N
XLogP4.99
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1436107
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3203320
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-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)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3204177
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1464698
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1436118
3-[(R)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 28606867
3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199238
3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199483
3-[[furan-2-ylmethyl-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 1436352
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-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 1436116) is 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)[C@H](c2nnnn2C(C)(C)C)C(C)C)cc1.
What is the InChIKey of 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is RBWFZDDOFWTDLX-VWLOTQADSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-18(2)25(26-30-31-32-34(26)28(4,5)6)33(16-20-9-12-23(36-7)13-10-20)17-22-15-21-11-8-19(3)14-24(21)29-27(22)35/h8-15,18,25H,16-17H2,1-7H3,(H,29,35)/t25-/m0/s1.
What are the key properties of 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 488.64 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1436116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).