2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide

C27H31NO2 — CID 91534451

IUPAC2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide
SMILESCc1cccc(CCC=C[C@@H]2[C@H]3CC(Cc4ccccc4C(N)=O)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C27H31NO2/c1-18-7-6-9-19(13-18)8-2-4-12-24-25-16-20(15-22(25)17-26(24)29)14-21-10-3-5-11-23(21)27(28)30/h3-7,9-13,15,22,24-26,29H,2,8,14,16-17H2,1H3,(H2,28,30)/t22-,24+,25-,26+/m0/s1
InChIKeyXIDYFSJASQLZHS-RFRHCEIRSA-N
MW401.55 g/mol
LogP4.77
Rot. Bonds7

About 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide

2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide (PubChem CID 91534451) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide
PubChem CID91534451
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide
SMILESCc1cccc(CCC=C[C@@H]2[C@H]3CC(Cc4ccccc4C(N)=O)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C27H31NO2/c1-18-7-6-9-19(13-18)8-2-4-12-24-25-16-20(15-22(25)17-26(24)29)14-21-10-3-5-11-23(21)27(28)30/h3-7,9-13,15,22,24-26,29H,2,8,14,16-17H2,1H3,(H2,28,30)/t22-,24+,25-,26+/m0/s1
InChIKeyXIDYFSJASQLZHS-RFRHCEIRSA-N
XLogP4.77
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
CID 21038283
5-[(3aR,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 101206311
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide
CID 90925532
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039157
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide
CID 91370414
(2R,3R,3aS,6aS)-3-[4-(3-methylphenyl)but-1-enyl]-5-(4-piperidin-1-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90890597
2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide
CID 21038079
6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)hexanamide
CID 91321345
3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylpropanamide
CID 21038136
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(2-hydroxyethyl)pentanamide
CID 21038460
[3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone
CID 91530189
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-di(propan-2-yl)propanamide
CID 91044695

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide?
The IUPAC name of 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide (CID 91534451) is 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide.
What is the SMILES notation for 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide?
The canonical SMILES for 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide is Cc1cccc(CCC=C[C@@H]2[C@H]3CC(Cc4ccccc4C(N)=O)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide?
The InChIKey is XIDYFSJASQLZHS-RFRHCEIRSA-N. The full InChI is InChI=1S/C27H31NO2/c1-18-7-6-9-19(13-18)8-2-4-12-24-25-16-20(15-22(25)17-26(24)29)14-21-10-3-5-11-23(21)27(28)30/h3-7,9-13,15,22,24-26,29H,2,8,14,16-17H2,1H3,(H2,28,30)/t22-,24+,25-,26+/m0/s1.
What are the key properties of 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide?
2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide has a molecular weight of 401.55 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide is sourced from PubChem (CID 91534451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).