(3S,4R)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

C21H27ClN4O — CID 134706131

IUPAC(3S,4R)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCc1ccc(N2CCC(N3C[C@@H](Cc4cnccn4)[C@H](O)C3)CC2)cc1Cl
InChIInChI=1S/C21H27ClN4O/c1-15-2-3-19(11-20(15)22)25-8-4-18(5-9-25)26-13-16(21(27)14-26)10-17-12-23-6-7-24-17/h2-3,6-7,11-12,16,18,21,27H,4-5,8-10,13-14H2,1H3/t16-,21-/m1/s1
InChIKeyQGTPRVZFWJKNRR-IIBYNOLFSA-N
MW386.93 g/mol
LogP2.94
Rot. Bonds4

About (3S,4R)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 134706131) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is (3S,4R)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID134706131
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name(3S,4R)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCc1ccc(N2CCC(N3C[C@@H](Cc4cnccn4)[C@H](O)C3)CC2)cc1Cl
InChIInChI=1S/C21H27ClN4O/c1-15-2-3-19(11-20(15)22)25-8-4-18(5-9-25)26-13-16(21(27)14-26)10-17-12-23-6-7-24-17/h2-3,6-7,11-12,16,18,21,27H,4-5,8-10,13-14H2,1H3/t16-,21-/m1/s1
InChIKeyQGTPRVZFWJKNRR-IIBYNOLFSA-N
XLogP2.94
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (CID 134706131) is (3S,4R)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is Cc1ccc(N2CCC(N3C[C@@H](Cc4cnccn4)[C@H](O)C3)CC2)cc1Cl.
What is the InChIKey of (3S,4R)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is QGTPRVZFWJKNRR-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-15-2-3-19(11-20(15)22)25-8-4-18(5-9-25)26-13-16(21(27)14-26)10-17-12-23-6-7-24-17/h2-3,6-7,11-12,16,18,21,27H,4-5,8-10,13-14H2,1H3/t16-,21-/m1/s1.
What are the key properties of (3S,4R)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 386.93 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134706131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).