(3aR,6aS)-N-(2-but-1-en-2-yl-6-propylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide

C21H30N2O — CID 146984887

IUPAC(3aR,6aS)-N-(2-but-1-en-2-yl-6-propylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESC=C(CC)c1cccc(CCC)c1NC(=O)C1NC[C@H]2CCC[C@@H]12
InChIInChI=1S/C21H30N2O/c1-4-8-15-9-6-11-17(14(3)5-2)19(15)23-21(24)20-18-12-7-10-16(18)13-22-20/h6,9,11,16,18,20,22H,3-5,7-8,10,12-13H2,1-2H3,(H,23,24)/t16-,18-,20?/m1/s1
InChIKeyAPARPQUVGFMWAX-PGBVBIMESA-N
MW326.48 g/mol
LogP4.39
Rot. Bonds6

About (3aR,6aS)-N-(2-but-1-en-2-yl-6-propylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide

(3aR,6aS)-N-(2-but-1-en-2-yl-6-propylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 146984887) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is (3aR,6aS)-N-(2-but-1-en-2-yl-6-propylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-N-(2-but-1-en-2-yl-6-propylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
PubChem CID146984887
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name(3aR,6aS)-N-(2-but-1-en-2-yl-6-propylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESC=C(CC)c1cccc(CCC)c1NC(=O)C1NC[C@H]2CCC[C@@H]12
InChIInChI=1S/C21H30N2O/c1-4-8-15-9-6-11-17(14(3)5-2)19(15)23-21(24)20-18-12-7-10-16(18)13-22-20/h6,9,11,16,18,20,22H,3-5,7-8,10,12-13H2,1-2H3,(H,23,24)/t16-,18-,20?/m1/s1
InChIKeyAPARPQUVGFMWAX-PGBVBIMESA-N
XLogP4.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aR,6aS)-N-(2-but-1-en-2-yl-6-propylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide with MolForge

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Related Compounds

N-(2,6-diethylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890146
N-(2,6-dimethylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide;hydrochloride
CID 174853204
N-(2-methylprop-2-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893920
N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890177
N-[(3-ethyl-2-pyridinyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893553
N-(3-fluorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890291
N-(3-methylsulfanylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890122
N-[(2-methoxyphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890133
methyl 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)benzoate
CID 102892643
N-(1,3-benzodioxol-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892288
N-[4-(dimethylamino)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890746
5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-2-methylbenzoic acid
CID 102893095

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-(2-but-1-en-2-yl-6-propylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3aR,6aS)-N-(2-but-1-en-2-yl-6-propylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (CID 146984887) is (3aR,6aS)-N-(2-but-1-en-2-yl-6-propylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3aR,6aS)-N-(2-but-1-en-2-yl-6-propylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3aR,6aS)-N-(2-but-1-en-2-yl-6-propylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is C=C(CC)c1cccc(CCC)c1NC(=O)C1NC[C@H]2CCC[C@@H]12.
What is the InChIKey of (3aR,6aS)-N-(2-but-1-en-2-yl-6-propylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is APARPQUVGFMWAX-PGBVBIMESA-N. The full InChI is InChI=1S/C21H30N2O/c1-4-8-15-9-6-11-17(14(3)5-2)19(15)23-21(24)20-18-12-7-10-16(18)13-22-20/h6,9,11,16,18,20,22H,3-5,7-8,10,12-13H2,1-2H3,(H,23,24)/t16-,18-,20?/m1/s1.
What are the key properties of (3aR,6aS)-N-(2-but-1-en-2-yl-6-propylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
(3aR,6aS)-N-(2-but-1-en-2-yl-6-propylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 326.48 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-(2-but-1-en-2-yl-6-propylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 146984887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).