6-[(R)-amino-(3-methylimidazol-4-yl)-phenylmethyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;4-(3-ethynylphenyl)-6-[(R)-hydroxy-(3-methylimidazol-4-yl)-phenylmethyl]-1-methylquinolin-2-one;4-(3-ethynylphenyl)-1-methyl-6-[(R)-methylamino-(3-methylimidazol-4-yl)-phenylmethyl]quinolin-2-one;methane

C91H85N11O4 — CID 161340180

IUPAC6-[(R)-amino-(3-methylimidazol-4-yl)-phenylmethyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;4-(3-ethynylphenyl)-6-[(R)-hydroxy-(3-methylimidazol-4-yl)-phenylmethyl]-1-methylquinolin-2-one;4-(3-ethynylphenyl)-1-methyl-6-[(R)-methylamino-(3-methylimidazol-4-yl)-phenylmethyl]quinolin-2-one;methane
SMILESC.C.C.C#Cc1cccc(-c2cc(=O)n(C)c3ccc([C@](N)(c4ccccc4)c4cncn4C)cc23)c1.C#Cc1cccc(-c2cc(=O)n(C)c3ccc([C@](NC)(c4ccccc4)c4cncn4C)cc23)c1.C#Cc1cccc(-c2cc(=O)n(C)c3ccc([C@](O)(c4ccccc4)c4cncn4C)cc23)c1
InChIInChI=1S/C30H26N4O.C29H24N4O.C29H23N3O2.3CH4/c1-5-21-10-9-11-22(16-21)25-18-29(35)34(4)27-15-14-24(17-26(25)27)30(31-2,23-12-7-6-8-13-23)28-19-32-20-33(28)3;1-4-20-9-8-10-21(15-20)24-17-28(34)33(3)26-14-13-23(16-25(24)26)29(30,22-11-6-5-7-12-22)27-18-31-19-32(27)2;1-4-20-9-8-10-21(15-20)24-17-28(33)32(3)26-14-13-23(16-25(24)26)29(34,22-11-6-5-7-12-22)27-18-30-19-31(27)2;;;/h1,6-20,31H,2-4H3;1,5-19H,30H2,2-3H3;1,5-19,34H,2-3H3;3*1H4/t30-;2*29-;;;/m111.../s1
InChIKeyVMOFZPPVLLQSGK-RLUDVUOHSA-N
MW1396.75 g/mol
LogP14.72
Rot. Bonds13

About 6-[(R)-amino-(3-methylimidazol-4-yl)-phenylmethyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;4-(3-ethynylphenyl)-6-[(R)-hydroxy-(3-methylimidazol-4-yl)-phenylmethyl]-1-methylquinolin-2-one;4-(3-ethynylphenyl)-1-methyl-6-[(R)-methylamino-(3-methylimidazol-4-yl)-phenylmethyl]quinolin-2-one;methane

6-[(R)-amino-(3-methylimidazol-4-yl)-phenylmethyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;4-(3-ethynylphenyl)-6-[(R)-hydroxy-(3-methylimidazol-4-yl)-phenylmethyl]-1-methylquinolin-2-one;4-(3-ethynylphenyl)-1-methyl-6-[(R)-methylamino-(3-methylimidazol-4-yl)-phenylmethyl]quinolin-2-one;methane (PubChem CID 161340180) has the molecular formula C91H85N11O4 and a molecular weight of 1396.75 g/mol. Its IUPAC name is 6-[(R)-amino-(3-methylimidazol-4-yl)-phenylmethyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;4-(3-ethynylphenyl)-6-[(R)-hydroxy-(3-methylimidazol-4-yl)-phenylmethyl]-1-methylquinolin-2-one;4-(3-ethynylphenyl)-1-methyl-6-[(R)-methylamino-(3-methylimidazol-4-yl)-phenylmethyl]quinolin-2-one;methane.

Molecular Properties

Compound Name6-[(R)-amino-(3-methylimidazol-4-yl)-phenylmethyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;4-(3-ethynylphenyl)-6-[(R)-hydroxy-(3-methylimidazol-4-yl)-phenylmethyl]-1-methylquinolin-2-one;4-(3-ethynylphenyl)-1-methyl-6-[(R)-methylamino-(3-methylimidazol-4-yl)-phenylmethyl]quinolin-2-one;methane
PubChem CID161340180
Molecular FormulaC91H85N11O4
Molecular Weight1396.75 g/mol
Exact Mass1395.68
IUPAC Name6-[(R)-amino-(3-methylimidazol-4-yl)-phenylmethyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;4-(3-ethynylphenyl)-6-[(R)-hydroxy-(3-methylimidazol-4-yl)-phenylmethyl]-1-methylquinolin-2-one;4-(3-ethynylphenyl)-1-methyl-6-[(R)-methylamino-(3-methylimidazol-4-yl)-phenylmethyl]quinolin-2-one;methane
SMILESC.C.C.C#Cc1cccc(-c2cc(=O)n(C)c3ccc([C@](N)(c4ccccc4)c4cncn4C)cc23)c1.C#Cc1cccc(-c2cc(=O)n(C)c3ccc([C@](NC)(c4ccccc4)c4cncn4C)cc23)c1.C#Cc1cccc(-c2cc(=O)n(C)c3ccc([C@](O)(c4ccccc4)c4cncn4C)cc23)c1
InChIInChI=1S/C30H26N4O.C29H24N4O.C29H23N3O2.3CH4/c1-5-21-10-9-11-22(16-21)25-18-29(35)34(4)27-15-14-24(17-26(25)27)30(31-2,23-12-7-6-8-13-23)28-19-32-20-33(28)3;1-4-20-9-8-10-21(15-20)24-17-28(34)33(3)26-14-13-23(16-25(24)26)29(30,22-11-6-5-7-12-22)27-18-31-19-32(27)2;1-4-20-9-8-10-21(15-20)24-17-28(33)32(3)26-14-13-23(16-25(24)26)29(34,22-11-6-5-7-12-22)27-18-30-19-31(27)2;;;/h1,6-20,31H,2-4H3;1,5-19H,30H2,2-3H3;1,5-19,34H,2-3H3;3*1H4/t30-;2*29-;;;/m111.../s1
InChIKeyVMOFZPPVLLQSGK-RLUDVUOHSA-N
XLogP14.72
TPSA177.74 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001396.75
LogP ≤ 514.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[(R)-amino-(3-methylimidazol-4-yl)-phenylmethyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;4-(3-ethynylphenyl)-6-[(R)-hydroxy-(3-methylimidazol-4-yl)-phenylmethyl]-1-methylquinolin-2-one;4-(3-ethynylphenyl)-1-methyl-6-[(R)-methylamino-(3-methylimidazol-4-yl)-phenylmethyl]quinolin-2-one;methane with MolForge

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Related Compounds

6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;methane
CID 143910641
6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 56843795
6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;(2S,3S)-2,3-dihydroxybutanedioic acid
CID 51002534
6-[amino-(6-chloro-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one;6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one
CID 158119352
6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;hydrochloride
CID 168994781
4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]-N-prop-2-ynylbenzamide
CID 58799322
6-[amino-(3-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;dimethylphosphorylmethane
CID 91416842
6-[hydroxy-(3-methylimidazol-4-yl)-[4-[(2-phenylethylamino)methyl]phenyl]methyl]-1-methyl-4-(3-methylphenyl)quinolin-2-one
CID 142129164
4-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
CID 25259058
6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-naphthalen-1-ylquinolin-2-one
CID 44590271
4-(3-chlorophenyl)-6-[hydroxy-[4-[(2-hydroxyethylamino)methyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
CID 58799365
4-(3-chlorophenyl)-6-[(3-chlorothiophen-2-yl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
CID 22465424

Frequently Asked Questions

What is the IUPAC name of 6-[(R)-amino-(3-methylimidazol-4-yl)-phenylmethyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;4-(3-ethynylphenyl)-6-[(R)-hydroxy-(3-methylimidazol-4-yl)-phenylmethyl]-1-methylquinolin-2-one;4-(3-ethynylphenyl)-1-methyl-6-[(R)-methylamino-(3-methylimidazol-4-yl)-phenylmethyl]quinolin-2-one;methane?
The IUPAC name of 6-[(R)-amino-(3-methylimidazol-4-yl)-phenylmethyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;4-(3-ethynylphenyl)-6-[(R)-hydroxy-(3-methylimidazol-4-yl)-phenylmethyl]-1-methylquinolin-2-one;4-(3-ethynylphenyl)-1-methyl-6-[(R)-methylamino-(3-methylimidazol-4-yl)-phenylmethyl]quinolin-2-one;methane (CID 161340180) is 6-[(R)-amino-(3-methylimidazol-4-yl)-phenylmethyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;4-(3-ethynylphenyl)-6-[(R)-hydroxy-(3-methylimidazol-4-yl)-phenylmethyl]-1-methylquinolin-2-one;4-(3-ethynylphenyl)-1-methyl-6-[(R)-methylamino-(3-methylimidazol-4-yl)-phenylmethyl]quinolin-2-one;methane.
What is the SMILES notation for 6-[(R)-amino-(3-methylimidazol-4-yl)-phenylmethyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;4-(3-ethynylphenyl)-6-[(R)-hydroxy-(3-methylimidazol-4-yl)-phenylmethyl]-1-methylquinolin-2-one;4-(3-ethynylphenyl)-1-methyl-6-[(R)-methylamino-(3-methylimidazol-4-yl)-phenylmethyl]quinolin-2-one;methane?
The canonical SMILES for 6-[(R)-amino-(3-methylimidazol-4-yl)-phenylmethyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;4-(3-ethynylphenyl)-6-[(R)-hydroxy-(3-methylimidazol-4-yl)-phenylmethyl]-1-methylquinolin-2-one;4-(3-ethynylphenyl)-1-methyl-6-[(R)-methylamino-(3-methylimidazol-4-yl)-phenylmethyl]quinolin-2-one;methane is C.C.C.C#Cc1cccc(-c2cc(=O)n(C)c3ccc([C@](N)(c4ccccc4)c4cncn4C)cc23)c1.C#Cc1cccc(-c2cc(=O)n(C)c3ccc([C@](NC)(c4ccccc4)c4cncn4C)cc23)c1.C#Cc1cccc(-c2cc(=O)n(C)c3ccc([C@](O)(c4ccccc4)c4cncn4C)cc23)c1.
What is the InChIKey of 6-[(R)-amino-(3-methylimidazol-4-yl)-phenylmethyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;4-(3-ethynylphenyl)-6-[(R)-hydroxy-(3-methylimidazol-4-yl)-phenylmethyl]-1-methylquinolin-2-one;4-(3-ethynylphenyl)-1-methyl-6-[(R)-methylamino-(3-methylimidazol-4-yl)-phenylmethyl]quinolin-2-one;methane?
The InChIKey is VMOFZPPVLLQSGK-RLUDVUOHSA-N. The full InChI is InChI=1S/C30H26N4O.C29H24N4O.C29H23N3O2.3CH4/c1-5-21-10-9-11-22(16-21)25-18-29(35)34(4)27-15-14-24(17-26(25)27)30(31-2,23-12-7-6-8-13-23)28-19-32-20-33(28)3;1-4-20-9-8-10-21(15-20)24-17-28(34)33(3)26-14-13-23(16-25(24)26)29(30,22-11-6-5-7-12-22)27-18-31-19-32(27)2;1-4-20-9-8-10-21(15-20)24-17-28(33)32(3)26-14-13-23(16-25(24)26)29(34,22-11-6-5-7-12-22)27-18-30-19-31(27)2;;;/h1,6-20,31H,2-4H3;1,5-19H,30H2,2-3H3;1,5-19,34H,2-3H3;3*1H4/t30-;2*29-;;;/m111.../s1.
What are the key properties of 6-[(R)-amino-(3-methylimidazol-4-yl)-phenylmethyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;4-(3-ethynylphenyl)-6-[(R)-hydroxy-(3-methylimidazol-4-yl)-phenylmethyl]-1-methylquinolin-2-one;4-(3-ethynylphenyl)-1-methyl-6-[(R)-methylamino-(3-methylimidazol-4-yl)-phenylmethyl]quinolin-2-one;methane?
6-[(R)-amino-(3-methylimidazol-4-yl)-phenylmethyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;4-(3-ethynylphenyl)-6-[(R)-hydroxy-(3-methylimidazol-4-yl)-phenylmethyl]-1-methylquinolin-2-one;4-(3-ethynylphenyl)-1-methyl-6-[(R)-methylamino-(3-methylimidazol-4-yl)-phenylmethyl]quinolin-2-one;methane has a molecular weight of 1396.75 g/mol, XLogP of 14.72, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(R)-amino-(3-methylimidazol-4-yl)-phenylmethyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;4-(3-ethynylphenyl)-6-[(R)-hydroxy-(3-methylimidazol-4-yl)-phenylmethyl]-1-methylquinolin-2-one;4-(3-ethynylphenyl)-1-methyl-6-[(R)-methylamino-(3-methylimidazol-4-yl)-phenylmethyl]quinolin-2-one;methane is sourced from PubChem (CID 161340180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).