[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-3-propan-2-ylpyrrolidin-1-yl]methanone

C21H39N3O — CID 176797082

IUPAC[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-3-propan-2-ylpyrrolidin-1-yl]methanone
SMILESCC(C)C1CCC(N2CCN(C(=O)N3CC[C@@H](C(C)C)C3)CC2)CC1
InChIInChI=1S/C21H39N3O/c1-16(2)18-5-7-20(8-6-18)22-11-13-23(14-12-22)21(25)24-10-9-19(15-24)17(3)4/h16-20H,5-15H2,1-4H3/t18?,19-,20?/m1/s1
InChIKeyGDNFBRBAUGDUSO-IOJLRTSASA-N
MW349.56 g/mol
LogP3.92
Rot. Bonds3

About [4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-3-propan-2-ylpyrrolidin-1-yl]methanone

[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-3-propan-2-ylpyrrolidin-1-yl]methanone (PubChem CID 176797082) has the molecular formula C21H39N3O and a molecular weight of 349.56 g/mol. Its IUPAC name is [4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-3-propan-2-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-3-propan-2-ylpyrrolidin-1-yl]methanone
PubChem CID176797082
Molecular FormulaC21H39N3O
Molecular Weight349.56 g/mol
Exact Mass349.31
IUPAC Name[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-3-propan-2-ylpyrrolidin-1-yl]methanone
SMILESCC(C)C1CCC(N2CCN(C(=O)N3CC[C@@H](C(C)C)C3)CC2)CC1
InChIInChI=1S/C21H39N3O/c1-16(2)18-5-7-20(8-6-18)22-11-13-23(14-12-22)21(25)24-10-9-19(15-24)17(3)4/h16-20H,5-15H2,1-4H3/t18?,19-,20?/m1/s1
InChIKeyGDNFBRBAUGDUSO-IOJLRTSASA-N
XLogP3.92
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-3-propan-2-ylpyrrolidin-1-yl]methanone?
The IUPAC name of [4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-3-propan-2-ylpyrrolidin-1-yl]methanone (CID 176797082) is [4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-3-propan-2-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-3-propan-2-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-3-propan-2-ylpyrrolidin-1-yl]methanone is CC(C)C1CCC(N2CCN(C(=O)N3CC[C@@H](C(C)C)C3)CC2)CC1.
What is the InChIKey of [4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-3-propan-2-ylpyrrolidin-1-yl]methanone?
The InChIKey is GDNFBRBAUGDUSO-IOJLRTSASA-N. The full InChI is InChI=1S/C21H39N3O/c1-16(2)18-5-7-20(8-6-18)22-11-13-23(14-12-22)21(25)24-10-9-19(15-24)17(3)4/h16-20H,5-15H2,1-4H3/t18?,19-,20?/m1/s1.
What are the key properties of [4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-3-propan-2-ylpyrrolidin-1-yl]methanone?
[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-3-propan-2-ylpyrrolidin-1-yl]methanone has a molecular weight of 349.56 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-3-propan-2-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 176797082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).