(2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C29H46N2O2 — CID 21039320

IUPAC(2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1cccc(C[C@@H](O)/C=C/[C@@H]2[C@H]3CC(CNCCCN(C(C)C)C(C)C)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C29H46N2O2/c1-20(2)31(21(3)4)13-7-12-30-19-24-15-25-18-29(33)27(28(25)17-24)11-10-26(32)16-23-9-6-8-22(5)14-23/h6,8-11,14-15,20-21,25-30,32-33H,7,12-13,16-19H2,1-5H3/b11-10+/t25-,26-,27+,28-,29+/m0/s1
InChIKeyDBQKEGQQOOYASA-BJOLXNHHSA-N
MW454.70 g/mol
LogP4.50
Rot. Bonds12

About (2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21039320) has the molecular formula C29H46N2O2 and a molecular weight of 454.70 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21039320
Molecular FormulaC29H46N2O2
Molecular Weight454.70 g/mol
Exact Mass454.36
IUPAC Name(2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1cccc(C[C@@H](O)/C=C/[C@@H]2[C@H]3CC(CNCCCN(C(C)C)C(C)C)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C29H46N2O2/c1-20(2)31(21(3)4)13-7-12-30-19-24-15-25-18-29(33)27(28(25)17-24)11-10-26(32)16-23-9-6-8-22(5)14-23/h6,8-11,14-15,20-21,25-30,32-33H,7,12-13,16-19H2,1-5H3/b11-10+/t25-,26-,27+,28-,29+/m0/s1
InChIKeyDBQKEGQQOOYASA-BJOLXNHHSA-N
XLogP4.50
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.70
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,3aS,6aS)-5-[[3-[tert-butyl(methyl)amino]propylamino]methyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039341
(2R,3R,3aS,6aS)-5-[[3-[tert-butyl(methyl)amino]propylamino]methyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039343
(2R,3R,3aS,6aS)-5-[3-[di(propan-2-yl)amino]propoxymethyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038302
4-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-dimethylbutanamide
CID 91388990
(2R,3R,3aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91499366
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90933188
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038952
(2R,3R,3aS,6aS)-5-[3-(dimethylamino)propoxymethyl]-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91249387
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038946
(2R,3R,3aS,6aS)-5-[3-(dimethylamino)propoxymethyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038324
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-di(propan-2-yl)propanamide
CID 91073513
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-di(propan-2-yl)acetamide
CID 91238399

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21039320) is (2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is Cc1cccc(C[C@@H](O)/C=C/[C@@H]2[C@H]3CC(CNCCCN(C(C)C)C(C)C)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is DBQKEGQQOOYASA-BJOLXNHHSA-N. The full InChI is InChI=1S/C29H46N2O2/c1-20(2)31(21(3)4)13-7-12-30-19-24-15-25-18-29(33)27(28(25)17-24)11-10-26(32)16-23-9-6-8-22(5)14-23/h6,8-11,14-15,20-21,25-30,32-33H,7,12-13,16-19H2,1-5H3/b11-10+/t25-,26-,27+,28-,29+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 454.70 g/mol, XLogP of 4.50, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21039320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).