(3R)-1-[3-[1-[3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol

C29H46N2O4 — CID 175385857

IUPAC(3R)-1-[3-[1-[3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol
SMILESCc1ccccc1C1=CC=CC(OCCCNC(CO)C(C)C)(OCCCN2CC[C@@H](O)C2)C1C
InChIInChI=1S/C29H46N2O4/c1-22(2)28(21-32)30-15-8-18-34-29(35-19-9-16-31-17-13-25(33)20-31)14-7-12-27(24(29)4)26-11-6-5-10-23(26)3/h5-7,10-12,14,22,24-25,28,30,32-33H,8-9,13,15-21H2,1-4H3/t24?,25-,28?,29?/m1/s1
InChIKeyWGFUFTMBFMVTFO-OEKAEXPJSA-N
MW486.70 g/mol
LogP3.77
Rot. Bonds14

About (3R)-1-[3-[1-[3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol

(3R)-1-[3-[1-[3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol (PubChem CID 175385857) has the molecular formula C29H46N2O4 and a molecular weight of 486.70 g/mol. Its IUPAC name is (3R)-1-[3-[1-[3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[3-[1-[3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol
PubChem CID175385857
Molecular FormulaC29H46N2O4
Molecular Weight486.70 g/mol
Exact Mass486.35
IUPAC Name(3R)-1-[3-[1-[3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol
SMILESCc1ccccc1C1=CC=CC(OCCCNC(CO)C(C)C)(OCCCN2CC[C@@H](O)C2)C1C
InChIInChI=1S/C29H46N2O4/c1-22(2)28(21-32)30-15-8-18-34-29(35-19-9-16-31-17-13-25(33)20-31)14-7-12-27(24(29)4)26-11-6-5-10-23(26)3/h5-7,10-12,14,22,24-25,28,30,32-33H,8-9,13,15-21H2,1-4H3/t24?,25-,28?,29?/m1/s1
InChIKeyWGFUFTMBFMVTFO-OEKAEXPJSA-N
XLogP3.77
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.70
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-[1-[3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[3-[1-[3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol (CID 175385857) is (3R)-1-[3-[1-[3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[3-[1-[3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[3-[1-[3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol is Cc1ccccc1C1=CC=CC(OCCCNC(CO)C(C)C)(OCCCN2CC[C@@H](O)C2)C1C.
What is the InChIKey of (3R)-1-[3-[1-[3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol?
The InChIKey is WGFUFTMBFMVTFO-OEKAEXPJSA-N. The full InChI is InChI=1S/C29H46N2O4/c1-22(2)28(21-32)30-15-8-18-34-29(35-19-9-16-31-17-13-25(33)20-31)14-7-12-27(24(29)4)26-11-6-5-10-23(26)3/h5-7,10-12,14,22,24-25,28,30,32-33H,8-9,13,15-21H2,1-4H3/t24?,25-,28?,29?/m1/s1.
What are the key properties of (3R)-1-[3-[1-[3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol?
(3R)-1-[3-[1-[3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol has a molecular weight of 486.70 g/mol, XLogP of 3.77, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-[1-[3-[(1-hydroxy-3-methylbutan-2-yl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol is sourced from PubChem (CID 175385857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).