methyl 1-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate

C24H34N2O3 — CID 162272059

IUPACmethyl 1-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2C1NC(=O)CN1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H34N2O3/c1-29-24(28)21-15-19-9-5-6-10-20(19)23(21)25-22(27)16-26-13-11-18(12-14-26)17-7-3-2-4-8-17/h2-4,7-8,18-21,23H,5-6,9-16H2,1H3,(H,25,27)
InChIKeyWGSZGGBTCVVAAX-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.35
Rot. Bonds5

About methyl 1-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate

methyl 1-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate (PubChem CID 162272059) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is methyl 1-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate
PubChem CID162272059
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Namemethyl 1-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2C1NC(=O)CN1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H34N2O3/c1-29-24(28)21-15-19-9-5-6-10-20(19)23(21)25-22(27)16-26-13-11-18(12-14-26)17-7-3-2-4-8-17/h2-4,7-8,18-21,23H,5-6,9-16H2,1H3,(H,25,27)
InChIKeyWGSZGGBTCVVAAX-UHFFFAOYSA-N
XLogP3.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate with MolForge

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Related Compounds

N-[6-bromo-2-(cyclopropanecarbonyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-(4-phenylpiperidin-1-yl)acetamide
CID 162267917
methyl 1-[2-(4-benzylpiperidin-1-yl)propanoylamino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate
CID 162272043
2-(4-phenylpiperidin-1-yl)-N-propylacetamide
CID 134001849
N-[(3R,4R)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-2-(4-phenylpiperidin-1-yl)acetamide
CID 133266894
methane;methyl 1-[[2-(4-cyclohexylpiperidin-1-yl)acetyl]amino]-6-(3-methylmorpholin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate
CID 162272040
N-(2-acetyl-6-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-2-(4-benzylpiperidin-1-yl)acetamide
CID 162277874
N-[(3R,4R)-4-hydroxyoxan-3-yl]-2-(4-phenylpiperidin-1-yl)acetamide
CID 91768208
N-(3-methoxypropyl)-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95147881
N-[(3S,4R)-3-ethoxyoxan-4-yl]-2-(4-phenylpiperidin-1-yl)acetamide
CID 91776740
N-[(2,3-dimethylphenyl)carbamoyl]-2-(4-phenylpiperidin-1-yl)acetamide
CID 46643091
N-(4-hydroxyphenyl)-2-(4-phenylpiperidin-1-yl)acetamide
CID 47021714
2-(3-phenylpyrrolidin-1-yl)-N-prop-2-ynylacetamide
CID 78983867

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate?
The IUPAC name of methyl 1-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate (CID 162272059) is methyl 1-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 1-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate?
The canonical SMILES for methyl 1-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate is COC(=O)C1CC2CCCCC2C1NC(=O)CN1CCC(c2ccccc2)CC1.
What is the InChIKey of methyl 1-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate?
The InChIKey is WGSZGGBTCVVAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-29-24(28)21-15-19-9-5-6-10-20(19)23(21)25-22(27)16-26-13-11-18(12-14-26)17-7-3-2-4-8-17/h2-4,7-8,18-21,23H,5-6,9-16H2,1H3,(H,25,27).
What are the key properties of methyl 1-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate?
methyl 1-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxylate is sourced from PubChem (CID 162272059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).