1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one

C24H37NO5 — CID 22246645

IUPAC1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one
SMILESCCC(C)C(O)C(=O)N1CC(c2ccc(OC)c(OCC3CC3)c2)C(C)(C(C)O)C1
InChIInChI=1S/C24H37NO5/c1-6-15(2)22(27)23(28)25-12-19(24(4,14-25)16(3)26)18-9-10-20(29-5)21(11-18)30-13-17-7-8-17/h9-11,15-17,19,22,26-27H,6-8,12-14H2,1-5H3
InChIKeyXZIRAFFYYJRDIC-UHFFFAOYSA-N
MW419.56 g/mol
LogP3.20
Rot. Bonds9

About 1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one

1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one (PubChem CID 22246645) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is 1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one
PubChem CID22246645
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC Name1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one
SMILESCCC(C)C(O)C(=O)N1CC(c2ccc(OC)c(OCC3CC3)c2)C(C)(C(C)O)C1
InChIInChI=1S/C24H37NO5/c1-6-15(2)22(27)23(28)25-12-19(24(4,14-25)16(3)26)18-9-10-20(29-5)21(11-18)30-13-17-7-8-17/h9-11,15-17,19,22,26-27H,6-8,12-14H2,1-5H3
InChIKeyXZIRAFFYYJRDIC-UHFFFAOYSA-N
XLogP3.20
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one?
The IUPAC name of 1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one (CID 22246645) is 1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one.
What is the SMILES notation for 1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one?
The canonical SMILES for 1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one is CCC(C)C(O)C(=O)N1CC(c2ccc(OC)c(OCC3CC3)c2)C(C)(C(C)O)C1.
What is the InChIKey of 1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one?
The InChIKey is XZIRAFFYYJRDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO5/c1-6-15(2)22(27)23(28)25-12-19(24(4,14-25)16(3)26)18-9-10-20(29-5)21(11-18)30-13-17-7-8-17/h9-11,15-17,19,22,26-27H,6-8,12-14H2,1-5H3.
What are the key properties of 1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one?
1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one has a molecular weight of 419.56 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one is sourced from PubChem (CID 22246645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).