(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

C34H48N6O2 — CID 166912609

IUPAC(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
SMILESCCC(=O)CCCCC[C@H](NC(O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(N4CCCC4)ccc3c2)[nH]1
InChIInChI=1S/C34H48N6O2/c1-3-26(41)9-5-4-6-10-29(38-33(42)27-22-34(27)15-19-39(2)20-16-34)32-35-23-30(37-32)25-11-13-28-24(21-25)12-14-31(36-28)40-17-7-8-18-40/h11-14,21,23,27,29,33,38,42H,3-10,15-20,22H2,1-2H3,(H,35,37)/t27-,29+,33?/m1/s1
InChIKeyZFSRRPGKJBQFNC-SZWYDYHCSA-N
MW572.80 g/mol
LogP5.84
Rot. Bonds13

About (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

(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 (PubChem CID 166912609) has the molecular formula C34H48N6O2 and a molecular weight of 572.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166912609
Molecular FormulaC34H48N6O2
Molecular Weight572.80 g/mol
Exact Mass572.38
IUPAC Name(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
SMILESCCC(=O)CCCCC[C@H](NC(O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(N4CCCC4)ccc3c2)[nH]1
InChIInChI=1S/C34H48N6O2/c1-3-26(41)9-5-4-6-10-29(38-33(42)27-22-34(27)15-19-39(2)20-16-34)32-35-23-30(37-32)25-11-13-28-24(21-25)12-14-31(36-28)40-17-7-8-18-40/h11-14,21,23,27,29,33,38,42H,3-10,15-20,22H2,1-2H3,(H,35,37)/t27-,29+,33?/m1/s1
InChIKeyZFSRRPGKJBQFNC-SZWYDYHCSA-N
XLogP5.84
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.80
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(1S)-1-[5-(2-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide
CID 172548633
(2R)-N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 166729369
N-[(1S)-1-[5-[2-methoxy-7-(1,3-oxazol-2-yl)quinolin-3-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162506708
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
1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171928322
N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
CID 87331949
N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
CID 141255004
1-methyl-N-[(1S)-7-oxo-1-(5-quinolin-3-yl-1H-imidazol-2-yl)nonyl]piperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 171923038
N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.3]hexane-2-carboxamide
CID 162506701
(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
N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-methyloxolane-2-carboxamide
CID 147998160
N-(1-methylpiperidin-4-yl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxodecanamide;bis(2,2,2-trifluoroacetic acid)
CID 171930595

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=O)CCCCC[C@H](NC(O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(N4CCCC4)ccc3c2)[nH]1.
What is the InChIKey of (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?
The InChIKey is ZFSRRPGKJBQFNC-SZWYDYHCSA-N. The full InChI is InChI=1S/C34H48N6O2/c1-3-26(41)9-5-4-6-10-29(38-33(42)27-22-34(27)15-19-39(2)20-16-34)32-35-23-30(37-32)25-11-13-28-24(21-25)12-14-31(36-28)40-17-7-8-18-40/h11-14,21,23,27,29,33,38,42H,3-10,15-20,22H2,1-2H3,(H,35,37)/t27-,29+,33?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 572.80 g/mol, XLogP of 5.84, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166912609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).