(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

C28H41NO — CID 90890597

IUPAC(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
SMILESCc1cccc(CCC=C[C@@H]2[C@H]3CC(CCCCN4CCCCC4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H41NO/c1-22-10-9-13-23(18-22)11-3-4-14-26-27-20-24(19-25(27)21-28(26)30)12-5-8-17-29-15-6-2-7-16-29/h4,9-10,13-14,18-19,25-28,30H,2-3,5-8,11-12,15-17,20-21H2,1H3/t25-,26+,27-,28+/m0/s1
InChIKeyHJBKRLFZIKKLSB-ZVBOOHQUSA-N
MW407.64 g/mol
LogP6.08
Rot. Bonds9

About (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

(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 (PubChem CID 90890597) has the molecular formula C28H41NO and a molecular weight of 407.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90890597
Molecular FormulaC28H41NO
Molecular Weight407.64 g/mol
Exact Mass407.32
IUPAC Name(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
SMILESCc1cccc(CCC=C[C@@H]2[C@H]3CC(CCCCN4CCCCC4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H41NO/c1-22-10-9-13-23(18-22)11-3-4-14-26-27-20-24(19-25(27)21-28(26)30)12-5-8-17-29-15-6-2-7-16-29/h4,9-10,13-14,18-19,25-28,30H,2-3,5-8,11-12,15-17,20-21H2,1H3/t25-,26+,27-,28+/m0/s1
InChIKeyHJBKRLFZIKKLSB-ZVBOOHQUSA-N
XLogP6.08
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,3aS,6aS)-3-[(E)-4-(3-methylphenyl)but-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038864
(2R,3R,3aS,6aS)-3-[4-(3-methylphenyl)but-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91339818
(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(4-piperidin-1-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038785
(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(6-piperidin-1-ylhexyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91252688
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
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
(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(5-pyrrolidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91568318
(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
[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
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
6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylhexan-1-one
CID 91447678
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(CCC=C[C@@H]2[C@H]3CC(CCCCN4CCCCC4)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of (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?
The InChIKey is HJBKRLFZIKKLSB-ZVBOOHQUSA-N. The full InChI is InChI=1S/C28H41NO/c1-22-10-9-13-23(18-22)11-3-4-14-26-27-20-24(19-25(27)21-28(26)30)12-5-8-17-29-15-6-2-7-16-29/h4,9-10,13-14,18-19,25-28,30H,2-3,5-8,11-12,15-17,20-21H2,1H3/t25-,26+,27-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.64 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90890597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).