(3S)-N-[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-1-(4-methylbenzoyl)piperidine-3-carboxamide

C25H28N2O2 — CID 100867602

IUPAC(3S)-N-[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
SMILESCc1ccc(C(=O)N2CCC[C@H](C(=O)N[C@@H]3[C@@H]4CCc5ccccc5[C@@H]43)C2)cc1
InChIInChI=1S/C25H28N2O2/c1-16-8-10-18(11-9-16)25(29)27-14-4-6-19(15-27)24(28)26-23-21-13-12-17-5-2-3-7-20(17)22(21)23/h2-3,5,7-11,19,21-23H,4,6,12-15H2,1H3,(H,26,28)/t19-,21+,22-,23+/m0/s1
InChIKeyIYIVQUSPBCLMAV-FCJDFRRUSA-N
MW388.51 g/mol
LogP3.69
Rot. Bonds3

About (3S)-N-[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-1-(4-methylbenzoyl)piperidine-3-carboxamide

(3S)-N-[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-1-(4-methylbenzoyl)piperidine-3-carboxamide (PubChem CID 100867602) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is (3S)-N-[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-1-(4-methylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
PubChem CID100867602
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name(3S)-N-[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
SMILESCc1ccc(C(=O)N2CCC[C@H](C(=O)N[C@@H]3[C@@H]4CCc5ccccc5[C@@H]43)C2)cc1
InChIInChI=1S/C25H28N2O2/c1-16-8-10-18(11-9-16)25(29)27-14-4-6-19(15-27)24(28)26-23-21-13-12-17-5-2-3-7-20(17)22(21)23/h2-3,5,7-11,19,21-23H,4,6,12-15H2,1H3,(H,26,28)/t19-,21+,22-,23+/m0/s1
InChIKeyIYIVQUSPBCLMAV-FCJDFRRUSA-N
XLogP3.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-N-[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-1-(4-methylbenzoyl)piperidine-3-carboxamide with MolForge

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Related Compounds

1-(4-methylbenzoyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidine-3-carboxamide
CID 55622704
N-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 46404128
1-(4-methylbenzoyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 131896030
2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]phenyl]acetic acid
CID 119218307
N-(1-benzylpiperidin-4-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 46404586
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
[1-(4-methylbenzoyl)piperidin-3-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46404619
1-benzoyl-N-(4-hydroxycyclohexyl)piperidine-3-carboxamide
CID 69258968
N-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]benzamide
CID 59294620
methyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78861318
N-(4-iodophenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55624039

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-1-(4-methylbenzoyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-1-(4-methylbenzoyl)piperidine-3-carboxamide (CID 100867602) is (3S)-N-[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-1-(4-methylbenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-1-(4-methylbenzoyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-1-(4-methylbenzoyl)piperidine-3-carboxamide is Cc1ccc(C(=O)N2CCC[C@H](C(=O)N[C@@H]3[C@@H]4CCc5ccccc5[C@@H]43)C2)cc1.
What is the InChIKey of (3S)-N-[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-1-(4-methylbenzoyl)piperidine-3-carboxamide?
The InChIKey is IYIVQUSPBCLMAV-FCJDFRRUSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-16-8-10-18(11-9-16)25(29)27-14-4-6-19(15-27)24(28)26-23-21-13-12-17-5-2-3-7-20(17)22(21)23/h2-3,5,7-11,19,21-23H,4,6,12-15H2,1H3,(H,26,28)/t19-,21+,22-,23+/m0/s1.
What are the key properties of (3S)-N-[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-1-(4-methylbenzoyl)piperidine-3-carboxamide?
(3S)-N-[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-1-(4-methylbenzoyl)piperidine-3-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R,1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-1-(4-methylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 100867602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).