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

C30H47N3O4 — CID 175385873

IUPAC(3R)-1-[3-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol
SMILESCc1ccccc1C1=CC=CC(OCCCN2CCN(CCO)CC2)(OCCCN2CC[C@@H](O)C2)C1C
InChIInChI=1S/C30H47N3O4/c1-25-8-3-4-9-28(25)29-10-5-12-30(26(29)2,37-23-7-14-33-15-11-27(35)24-33)36-22-6-13-31-16-18-32(19-17-31)20-21-34/h3-5,8-10,12,26-27,34-35H,6-7,11,13-24H2,1-2H3/t26?,27-,30?/m1/s1
InChIKeyFZXVKAYWNBPUNU-AXOQCKABSA-N
MW513.72 g/mol
LogP2.77
Rot. Bonds13

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

(3R)-1-[3-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol (PubChem CID 175385873) has the molecular formula C30H47N3O4 and a molecular weight of 513.72 g/mol. Its IUPAC name is (3R)-1-[3-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]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-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol
PubChem CID175385873
Molecular FormulaC30H47N3O4
Molecular Weight513.72 g/mol
Exact Mass513.36
IUPAC Name(3R)-1-[3-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol
SMILESCc1ccccc1C1=CC=CC(OCCCN2CCN(CCO)CC2)(OCCCN2CC[C@@H](O)C2)C1C
InChIInChI=1S/C30H47N3O4/c1-25-8-3-4-9-28(25)29-10-5-12-30(26(29)2,37-23-7-14-33-15-11-27(35)24-33)36-22-6-13-31-16-18-32(19-17-31)20-21-34/h3-5,8-10,12,26-27,34-35H,6-7,11,13-24H2,1-2H3/t26?,27-,30?/m1/s1
InChIKeyFZXVKAYWNBPUNU-AXOQCKABSA-N
XLogP2.77
TPSA68.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.72
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-(2-hydroxyethyl)piperazin-1-yl]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-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol (CID 175385873) is (3R)-1-[3-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]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-[4-(2-hydroxyethyl)piperazin-1-yl]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-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol is Cc1ccccc1C1=CC=CC(OCCCN2CCN(CCO)CC2)(OCCCN2CC[C@@H](O)C2)C1C.
What is the InChIKey of (3R)-1-[3-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol?
The InChIKey is FZXVKAYWNBPUNU-AXOQCKABSA-N. The full InChI is InChI=1S/C30H47N3O4/c1-25-8-3-4-9-28(25)29-10-5-12-30(26(29)2,37-23-7-14-33-15-11-27(35)24-33)36-22-6-13-31-16-18-32(19-17-31)20-21-34/h3-5,8-10,12,26-27,34-35H,6-7,11,13-24H2,1-2H3/t26?,27-,30?/m1/s1.
What are the key properties of (3R)-1-[3-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol?
(3R)-1-[3-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol has a molecular weight of 513.72 g/mol, XLogP of 2.77, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]oxypropyl]pyrrolidin-3-ol is sourced from PubChem (CID 175385873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).