(3S,4R)-1-[(2-propoxynaphthalen-1-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

C23H27N3O2 — CID 134698944

IUPAC(3S,4R)-1-[(2-propoxynaphthalen-1-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCCCOc1ccc2ccccc2c1CN1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C23H27N3O2/c1-2-11-28-23-8-7-17-5-3-4-6-20(17)21(23)15-26-14-18(22(27)16-26)12-19-13-24-9-10-25-19/h3-10,13,18,22,27H,2,11-12,14-16H2,1H3/t18-,22-/m1/s1
InChIKeyKHNLXRLKBWPQGL-XMSQKQJNSA-N
MW377.49 g/mol
LogP3.45
Rot. Bonds7

About (3S,4R)-1-[(2-propoxynaphthalen-1-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[(2-propoxynaphthalen-1-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 134698944) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (3S,4R)-1-[(2-propoxynaphthalen-1-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(2-propoxynaphthalen-1-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID134698944
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name(3S,4R)-1-[(2-propoxynaphthalen-1-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCCCOc1ccc2ccccc2c1CN1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C23H27N3O2/c1-2-11-28-23-8-7-17-5-3-4-6-20(17)21(23)15-26-14-18(22(27)16-26)12-19-13-24-9-10-25-19/h3-10,13,18,22,27H,2,11-12,14-16H2,1H3/t18-,22-/m1/s1
InChIKeyKHNLXRLKBWPQGL-XMSQKQJNSA-N
XLogP3.45
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-propoxynaphthalen-1-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[(2-propoxynaphthalen-1-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (CID 134698944) is (3S,4R)-1-[(2-propoxynaphthalen-1-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(2-propoxynaphthalen-1-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(2-propoxynaphthalen-1-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is CCCOc1ccc2ccccc2c1CN1C[C@@H](Cc2cnccn2)[C@H](O)C1.
What is the InChIKey of (3S,4R)-1-[(2-propoxynaphthalen-1-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is KHNLXRLKBWPQGL-XMSQKQJNSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-2-11-28-23-8-7-17-5-3-4-6-20(17)21(23)15-26-14-18(22(27)16-26)12-19-13-24-9-10-25-19/h3-10,13,18,22,27H,2,11-12,14-16H2,1H3/t18-,22-/m1/s1.
What are the key properties of (3S,4R)-1-[(2-propoxynaphthalen-1-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[(2-propoxynaphthalen-1-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 377.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-propoxynaphthalen-1-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134698944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).