(7S)-7-[(1-methylpiperidin-4-yl)amino]-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one

C29H36N6O2 — CID 157335012

IUPAC(7S)-7-[(1-methylpiperidin-4-yl)amino]-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
SMILESCc1ccc2cc(-c3cnc([C@H](CCCCCC(=O)c4ncco4)NC4CCN(C)CC4)[nH]3)ccc2n1
InChIInChI=1S/C29H36N6O2/c1-20-8-9-21-18-22(10-11-24(21)32-20)26-19-31-28(34-26)25(33-23-12-15-35(2)16-13-23)6-4-3-5-7-27(36)29-30-14-17-37-29/h8-11,14,17-19,23,25,33H,3-7,12-13,15-16H2,1-2H3,(H,31,34)/t25-/m0/s1
InChIKeyASDNTJRTGHMIJS-VWLOTQADSA-N
MW500.65 g/mol
LogP5.48
Rot. Bonds11

About (7S)-7-[(1-methylpiperidin-4-yl)amino]-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one

(7S)-7-[(1-methylpiperidin-4-yl)amino]-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one (PubChem CID 157335012) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is (7S)-7-[(1-methylpiperidin-4-yl)amino]-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one.

Molecular Properties

Compound Name(7S)-7-[(1-methylpiperidin-4-yl)amino]-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
PubChem CID157335012
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Name(7S)-7-[(1-methylpiperidin-4-yl)amino]-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
SMILESCc1ccc2cc(-c3cnc([C@H](CCCCCC(=O)c4ncco4)NC4CCN(C)CC4)[nH]3)ccc2n1
InChIInChI=1S/C29H36N6O2/c1-20-8-9-21-18-22(10-11-24(21)32-20)26-19-31-28(34-26)25(33-23-12-15-35(2)16-13-23)6-4-3-5-7-27(36)29-30-14-17-37-29/h8-11,14,17-19,23,25,33H,3-7,12-13,15-16H2,1-2H3,(H,31,34)/t25-/m0/s1
InChIKeyASDNTJRTGHMIJS-VWLOTQADSA-N
XLogP5.48
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7S)-7-(ethylamino)-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;hydrochloride
CID 146317545
N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(4-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide
CID 155924154
N-[1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 166721873
2-methyl-2-[[1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylic acid
CID 166729453
tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-4-(2-methylquinolin-6-yl)imidazole-1-carboxylate
CID 146317103
N-[(1S)-1-[5-(2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 146317591
1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide
CID 118453130
7-methoxy-1-methyl-6-[2-[1-(methylamino)-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1H-imidazol-5-yl]quinolin-2-one
CID 146317243
N-[(1S)-7-[methoxy(methyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-methylpiperidine-4-carboxamide
CID 87332187
1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]octyl]piperidine-4-carboxamide
CID 44589633
N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide
CID 87332162
(9S)-9-[[hydroxy-[(2S)-6-methyl-6-azaspiro[2.5]octan-2-yl]methyl]amino]-9-[5-(2-pyrrolidin-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonan-3-one
CID 166912609

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(1-methylpiperidin-4-yl)amino]-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?
The IUPAC name of (7S)-7-[(1-methylpiperidin-4-yl)amino]-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one (CID 157335012) is (7S)-7-[(1-methylpiperidin-4-yl)amino]-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one.
What is the SMILES notation for (7S)-7-[(1-methylpiperidin-4-yl)amino]-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?
The canonical SMILES for (7S)-7-[(1-methylpiperidin-4-yl)amino]-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one is Cc1ccc2cc(-c3cnc([C@H](CCCCCC(=O)c4ncco4)NC4CCN(C)CC4)[nH]3)ccc2n1.
What is the InChIKey of (7S)-7-[(1-methylpiperidin-4-yl)amino]-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?
The InChIKey is ASDNTJRTGHMIJS-VWLOTQADSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-20-8-9-21-18-22(10-11-24(21)32-20)26-19-31-28(34-26)25(33-23-12-15-35(2)16-13-23)6-4-3-5-7-27(36)29-30-14-17-37-29/h8-11,14,17-19,23,25,33H,3-7,12-13,15-16H2,1-2H3,(H,31,34)/t25-/m0/s1.
What are the key properties of (7S)-7-[(1-methylpiperidin-4-yl)amino]-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one?
(7S)-7-[(1-methylpiperidin-4-yl)amino]-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one has a molecular weight of 500.65 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(1-methylpiperidin-4-yl)amino]-7-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 157335012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).