N-[(1S,2S)-1'-(isoquinolin-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide

C29H29N3O2S — CID 133114051

IUPACN-[(1S,2S)-1'-(isoquinolin-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
SMILESCO[C@@H]1[C@@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1cccc3cnccc13)CC2
InChIInChI=1S/C29H29N3O2S/c1-34-27-26(31-28(33)22-10-16-35-19-22)24-7-2-3-8-25(24)29(27)11-14-32(15-12-29)18-21-6-4-5-20-17-30-13-9-23(20)21/h2-10,13,16-17,19,26-27H,11-12,14-15,18H2,1H3,(H,31,33)/t26-,27+/m0/s1
InChIKeyGMEUGYHXZIYJDP-RRPNLBNLSA-N
MW483.64 g/mol
LogP5.33
Rot. Bonds5

About N-[(1S,2S)-1'-(isoquinolin-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide

N-[(1S,2S)-1'-(isoquinolin-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide (PubChem CID 133114051) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is N-[(1S,2S)-1'-(isoquinolin-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1'-(isoquinolin-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
PubChem CID133114051
Molecular FormulaC29H29N3O2S
Molecular Weight483.64 g/mol
Exact Mass483.20
IUPAC NameN-[(1S,2S)-1'-(isoquinolin-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
SMILESCO[C@@H]1[C@@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1cccc3cnccc13)CC2
InChIInChI=1S/C29H29N3O2S/c1-34-27-26(31-28(33)22-10-16-35-19-22)24-7-2-3-8-25(24)29(27)11-14-32(15-12-29)18-21-6-4-5-20-17-30-13-9-23(20)21/h2-10,13,16-17,19,26-27H,11-12,14-15,18H2,1H3,(H,31,33)/t26-,27+/m0/s1
InChIKeyGMEUGYHXZIYJDP-RRPNLBNLSA-N
XLogP5.33
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2R)-2-methoxy-1'-[(2-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
CID 42501496
N-[(1R,2R)-2-methoxy-1'-(1H-pyrazol-5-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
CID 126462847
N-[(1R,2R)-2-methoxy-1'-[(3-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
CID 42210393
N-[(1S,2S)-2-methoxy-1'-[(3-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
CID 133126917
N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
CID 42344792
N-[(1R,2R)-2-methoxy-1'-(4-methylpent-2-enyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
CID 171138159
N-[(1S,2S)-2-methoxy-1'-(thiophen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-phenylacetamide
CID 133109718
N-[(1R,2R)-1'-(3,5-difluorobenzoyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-4-carboxamide
CID 42167159
N-[(1R,2R)-2-(2-methoxyethoxy)-1'-(thiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
CID 42272818
N-[(1R,2R)-1'-[(2,6-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-2-carboxamide
CID 42379197
N-[(1R,2R)-1'-(furan-3-carbonyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-4-carboxamide
CID 42339903
N-[(1S,2S)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide
CID 133134966

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1'-(isoquinolin-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide?
The IUPAC name of N-[(1S,2S)-1'-(isoquinolin-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide (CID 133114051) is N-[(1S,2S)-1'-(isoquinolin-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(1S,2S)-1'-(isoquinolin-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[(1S,2S)-1'-(isoquinolin-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide is CO[C@@H]1[C@@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1cccc3cnccc13)CC2.
What is the InChIKey of N-[(1S,2S)-1'-(isoquinolin-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide?
The InChIKey is GMEUGYHXZIYJDP-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H29N3O2S/c1-34-27-26(31-28(33)22-10-16-35-19-22)24-7-2-3-8-25(24)29(27)11-14-32(15-12-29)18-21-6-4-5-20-17-30-13-9-23(20)21/h2-10,13,16-17,19,26-27H,11-12,14-15,18H2,1H3,(H,31,33)/t26-,27+/m0/s1.
What are the key properties of N-[(1S,2S)-1'-(isoquinolin-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide?
N-[(1S,2S)-1'-(isoquinolin-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide has a molecular weight of 483.64 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1'-(isoquinolin-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide is sourced from PubChem (CID 133114051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).