(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

C29H42FN3O5 — CID 146899637

IUPAC(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
SMILESCOCOC[C@H]1C2CC3CC(OC)CCC3C2C2(CCN(C(=O)Nc3ccccc3F)CC2)CN1C(C)=O
InChIInChI=1S/C29H42FN3O5/c1-19(34)33-17-29(10-12-32(13-11-29)28(35)31-25-7-5-4-6-24(25)30)27-22-9-8-21(37-3)14-20(22)15-23(27)26(33)16-38-18-36-2/h4-7,20-23,26-27H,8-18H2,1-3H3,(H,31,35)/t20?,21?,22?,23?,26-,27?/m0/s1
InChIKeyMEPWWKABJYGGMS-OVKJAJFBSA-N
MW531.67 g/mol
LogP4.36
Rot. Bonds6

About (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

(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 (PubChem CID 146899637) has the molecular formula C29H42FN3O5 and a molecular weight of 531.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146899637
Molecular FormulaC29H42FN3O5
Molecular Weight531.67 g/mol
Exact Mass531.31
IUPAC Name(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
SMILESCOCOC[C@H]1C2CC3CC(OC)CCC3C2C2(CCN(C(=O)Nc3ccccc3F)CC2)CN1C(C)=O
InChIInChI=1S/C29H42FN3O5/c1-19(34)33-17-29(10-12-32(13-11-29)28(35)31-25-7-5-4-6-24(25)30)27-22-9-8-21(37-3)14-20(22)15-23(27)26(33)16-38-18-36-2/h4-7,20-23,26-27H,8-18H2,1-3H3,(H,31,35)/t20?,21?,22?,23?,26-,27?/m0/s1
InChIKeyMEPWWKABJYGGMS-OVKJAJFBSA-N
XLogP4.36
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.67
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCOC[C@H]1C2CC3CC(OC)CCC3C2C2(CCN(C(=O)Nc3ccccc3F)CC2)CN1C(C)=O.
What is the InChIKey of (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?
The InChIKey is MEPWWKABJYGGMS-OVKJAJFBSA-N. The full InChI is InChI=1S/C29H42FN3O5/c1-19(34)33-17-29(10-12-32(13-11-29)28(35)31-25-7-5-4-6-24(25)30)27-22-9-8-21(37-3)14-20(22)15-23(27)26(33)16-38-18-36-2/h4-7,20-23,26-27H,8-18H2,1-3H3,(H,31,35)/t20?,21?,22?,23?,26-,27?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 531.67 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146899637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).