(1S)-2-acetyl-N-(2-fluorophenyl)-1-(2-hydroxyethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide

C28H40FN3O4 — CID 146899675

IUPAC(1S)-2-acetyl-N-(2-fluorophenyl)-1-(2-hydroxyethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
SMILESCOC1CCC2C(C1)CC1C2C2(CCN(C(=O)Nc3ccccc3F)CC2)CN(C(C)=O)[C@H]1CCO
InChIInChI=1S/C28H40FN3O4/c1-18(34)32-17-28(10-12-31(13-11-28)27(35)30-24-6-4-3-5-23(24)29)26-21-8-7-20(36-2)15-19(21)16-22(26)25(32)9-14-33/h3-6,19-22,25-26,33H,7-17H2,1-2H3,(H,30,35)/t19?,20?,21?,22?,25-,26?/m0/s1
InChIKeyRQYWDWXIWZSMFI-DPYOMYKMSA-N
MW501.64 g/mol
LogP4.12
Rot. Bonds4

About (1S)-2-acetyl-N-(2-fluorophenyl)-1-(2-hydroxyethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide

(1S)-2-acetyl-N-(2-fluorophenyl)-1-(2-hydroxyethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide (PubChem CID 146899675) has the molecular formula C28H40FN3O4 and a molecular weight of 501.64 g/mol. Its IUPAC name is (1S)-2-acetyl-N-(2-fluorophenyl)-1-(2-hydroxyethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name(1S)-2-acetyl-N-(2-fluorophenyl)-1-(2-hydroxyethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
PubChem CID146899675
Molecular FormulaC28H40FN3O4
Molecular Weight501.64 g/mol
Exact Mass501.30
IUPAC Name(1S)-2-acetyl-N-(2-fluorophenyl)-1-(2-hydroxyethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
SMILESCOC1CCC2C(C1)CC1C2C2(CCN(C(=O)Nc3ccccc3F)CC2)CN(C(C)=O)[C@H]1CCO
InChIInChI=1S/C28H40FN3O4/c1-18(34)32-17-28(10-12-31(13-11-28)27(35)30-24-6-4-3-5-23(24)29)26-21-8-7-20(36-2)15-19(21)16-22(26)25(32)9-14-33/h3-6,19-22,25-26,33H,7-17H2,1-2H3,(H,30,35)/t19?,20?,21?,22?,25-,26?/m0/s1
InChIKeyRQYWDWXIWZSMFI-DPYOMYKMSA-N
XLogP4.12
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-2-acetyl-N-(2-fluorophenyl)-1-(2-hydroxyethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide with MolForge

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Related Compounds

2-acetyl-N-(2-fluorophenyl)-7-methoxy-1,1-dimethylspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydroindeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 144769506
(1R)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(methylaminomethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 146899592
(1R)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(2-methoxyethoxymethoxymethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 146899636
(1R)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(methoxymethoxymethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 146899637
(2R)-N-(2-fluorophenyl)-14-methoxy-6-oxospiro[4-oxa-7-azatetracyclo[8.7.0.02,7.011,16]heptadecane-9,4'-piperidine]-1'-carboxamide
CID 146899672
(1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-(2,2,2-trifluoroethyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 146899674
(1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(2-phenylacetyl)spiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 146899677
(1R)-N-(4-fluorophenyl)-1'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide
CID 146899678
(1R)-1'-(benzenesulfonyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-2-carboxamide
CID 146899679
(1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-N-methylspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 146899681
(1R)-2-acetyl-N-(2,5-difluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 146899682
(1R)-2-acetyl-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
CID 146899683

Frequently Asked Questions

What is the IUPAC name of (1S)-2-acetyl-N-(2-fluorophenyl)-1-(2-hydroxyethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide?
The IUPAC name of (1S)-2-acetyl-N-(2-fluorophenyl)-1-(2-hydroxyethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide (CID 146899675) is (1S)-2-acetyl-N-(2-fluorophenyl)-1-(2-hydroxyethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for (1S)-2-acetyl-N-(2-fluorophenyl)-1-(2-hydroxyethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide?
The canonical SMILES for (1S)-2-acetyl-N-(2-fluorophenyl)-1-(2-hydroxyethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide is COC1CCC2C(C1)CC1C2C2(CCN(C(=O)Nc3ccccc3F)CC2)CN(C(C)=O)[C@H]1CCO.
What is the InChIKey of (1S)-2-acetyl-N-(2-fluorophenyl)-1-(2-hydroxyethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide?
The InChIKey is RQYWDWXIWZSMFI-DPYOMYKMSA-N. The full InChI is InChI=1S/C28H40FN3O4/c1-18(34)32-17-28(10-12-31(13-11-28)27(35)30-24-6-4-3-5-23(24)29)26-21-8-7-20(36-2)15-19(21)16-22(26)25(32)9-14-33/h3-6,19-22,25-26,33H,7-17H2,1-2H3,(H,30,35)/t19?,20?,21?,22?,25-,26?/m0/s1.
What are the key properties of (1S)-2-acetyl-N-(2-fluorophenyl)-1-(2-hydroxyethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide?
(1S)-2-acetyl-N-(2-fluorophenyl)-1-(2-hydroxyethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide has a molecular weight of 501.64 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-acetyl-N-(2-fluorophenyl)-1-(2-hydroxyethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 146899675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).