(3S)-N-(4-cyclopropylphenyl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide

C28H29FN2O — CID 138577029

IUPAC(3S)-N-(4-cyclopropylphenyl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide
SMILESO=C(Nc1ccc(C2CC2)cc1)[C@H]1CCC12CCC(c1ccnc3ccc(F)cc13)CC2
InChIInChI=1S/C28H29FN2O/c29-21-5-8-26-24(17-21)23(12-16-30-26)20-9-13-28(14-10-20)15-11-25(28)27(32)31-22-6-3-19(4-7-22)18-1-2-18/h3-8,12,16-18,20,25H,1-2,9-11,13-15H2,(H,31,32)/t20?,25-,28?/m1/s1
InChIKeyGDGINEYOQNULMV-MCSXIPJESA-N
MW428.55 g/mol
LogP6.94
Rot. Bonds4

About (3S)-N-(4-cyclopropylphenyl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide

(3S)-N-(4-cyclopropylphenyl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide (PubChem CID 138577029) has the molecular formula C28H29FN2O and a molecular weight of 428.55 g/mol. Its IUPAC name is (3S)-N-(4-cyclopropylphenyl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-cyclopropylphenyl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide
PubChem CID138577029
Molecular FormulaC28H29FN2O
Molecular Weight428.55 g/mol
Exact Mass428.23
IUPAC Name(3S)-N-(4-cyclopropylphenyl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide
SMILESO=C(Nc1ccc(C2CC2)cc1)[C@H]1CCC12CCC(c1ccnc3ccc(F)cc13)CC2
InChIInChI=1S/C28H29FN2O/c29-21-5-8-26-24(17-21)23(12-16-30-26)20-9-13-28(14-10-20)15-11-25(28)27(32)31-22-6-3-19(4-7-22)18-1-2-18/h3-8,12,16-18,20,25H,1-2,9-11,13-15H2,(H,31,32)/t20?,25-,28?/m1/s1
InChIKeyGDGINEYOQNULMV-MCSXIPJESA-N
XLogP6.94
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-fluorophenyl)-7-(6-fluoroquinolin-4-yl)-1-oxaspiro[3.5]nonane-3-carboxamide
CID 147374433
(2S)-N-(6-chloro-3-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide
CID 147211398
N-(3-bromocyclohexa-1,3-dien-1-yl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide
CID 155419719
1-[6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone
CID 155419813
(2S)-N-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide
CID 155019173
N-(4-fluorophenyl)-6-(6-fluoroquinolin-4-yl)-1-azaspiro[2.5]octane-1-carboxamide
CID 155221367
4-(4-cyclopropylcyclohexyl)-6-fluoroquinoline
CID 154996564
7-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)-2-azaspiro[3.5]nonane-2-carboxamide
CID 155419707
N-(4-chlorophenyl)-2-[1-fluoro-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 121328328
N-(4-chlorophenyl)-6-(6-fluoroquinolin-4-yl)-1-azaspiro[2.5]octane-1-carboxamide
CID 142613284
N-(4-fluorophenyl)-1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]cyclobutane-1-carboxamide
CID 139408558
1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]cyclopropane-1-carboxylic acid
CID 138577002

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-cyclopropylphenyl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide?
The IUPAC name of (3S)-N-(4-cyclopropylphenyl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide (CID 138577029) is (3S)-N-(4-cyclopropylphenyl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-cyclopropylphenyl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide?
The canonical SMILES for (3S)-N-(4-cyclopropylphenyl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide is O=C(Nc1ccc(C2CC2)cc1)[C@H]1CCC12CCC(c1ccnc3ccc(F)cc13)CC2.
What is the InChIKey of (3S)-N-(4-cyclopropylphenyl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide?
The InChIKey is GDGINEYOQNULMV-MCSXIPJESA-N. The full InChI is InChI=1S/C28H29FN2O/c29-21-5-8-26-24(17-21)23(12-16-30-26)20-9-13-28(14-10-20)15-11-25(28)27(32)31-22-6-3-19(4-7-22)18-1-2-18/h3-8,12,16-18,20,25H,1-2,9-11,13-15H2,(H,31,32)/t20?,25-,28?/m1/s1.
What are the key properties of (3S)-N-(4-cyclopropylphenyl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide?
(3S)-N-(4-cyclopropylphenyl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide has a molecular weight of 428.55 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-cyclopropylphenyl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide is sourced from PubChem (CID 138577029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).