[3-[3-amino-4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone

C27H29N3O3 — CID 166004466

IUPAC[3-[3-amino-4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone
SMILESCc1nc(C(=O)N2CCC(c3ccc(-c4ccccc4C4CC4)c(N)c3CO)C2)ccc1O
InChIInChI=1S/C27H29N3O3/c1-16-25(32)11-10-24(29-16)27(33)30-13-12-18(14-30)20-8-9-22(26(28)23(20)15-31)21-5-3-2-4-19(21)17-6-7-17/h2-5,8-11,17-18,31-32H,6-7,12-15,28H2,1H3
InChIKeyUXQZCJVDTXTCMP-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.34
Rot. Bonds5

About [3-[3-amino-4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone

[3-[3-amino-4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone (PubChem CID 166004466) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is [3-[3-amino-4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[3-[3-amino-4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone
PubChem CID166004466
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name[3-[3-amino-4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone
SMILESCc1nc(C(=O)N2CCC(c3ccc(-c4ccccc4C4CC4)c(N)c3CO)C2)ccc1O
InChIInChI=1S/C27H29N3O3/c1-16-25(32)11-10-24(29-16)27(33)30-13-12-18(14-30)20-8-9-22(26(28)23(20)15-31)21-5-3-2-4-19(21)17-6-7-17/h2-5,8-11,17-18,31-32H,6-7,12-15,28H2,1H3
InChIKeyUXQZCJVDTXTCMP-UHFFFAOYSA-N
XLogP4.34
TPSA99.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-amino-4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone?
The IUPAC name of [3-[3-amino-4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone (CID 166004466) is [3-[3-amino-4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [3-[3-amino-4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone?
The canonical SMILES for [3-[3-amino-4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone is Cc1nc(C(=O)N2CCC(c3ccc(-c4ccccc4C4CC4)c(N)c3CO)C2)ccc1O.
What is the InChIKey of [3-[3-amino-4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone?
The InChIKey is UXQZCJVDTXTCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-16-25(32)11-10-24(29-16)27(33)30-13-12-18(14-30)20-8-9-22(26(28)23(20)15-31)21-5-3-2-4-19(21)17-6-7-17/h2-5,8-11,17-18,31-32H,6-7,12-15,28H2,1H3.
What are the key properties of [3-[3-amino-4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone?
[3-[3-amino-4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone has a molecular weight of 443.55 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-amino-4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 166004466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).