(3aS,7aR)-3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one

C21H37N3O — CID 139811529

IUPAC(3aS,7aR)-3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
SMILESO=C1N[C@@H]2CCCC[C@H]2C1CCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C21H37N3O/c25-21-19(18-9-4-5-11-20(18)22-21)10-6-12-23-13-15-24(16-14-23)17-7-2-1-3-8-17/h17-20H,1-16H2,(H,22,25)/t18-,19?,20+/m0/s1
InChIKeyWKYRTGKHENGRRJ-SJBAFXMYSA-N
MW347.55 g/mol
LogP3.02
Rot. Bonds5

About (3aS,7aR)-3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one

(3aS,7aR)-3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one (PubChem CID 139811529) has the molecular formula C21H37N3O and a molecular weight of 347.55 g/mol. Its IUPAC name is (3aS,7aR)-3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one.

Molecular Properties

Compound Name(3aS,7aR)-3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
PubChem CID139811529
Molecular FormulaC21H37N3O
Molecular Weight347.55 g/mol
Exact Mass347.29
IUPAC Name(3aS,7aR)-3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
SMILESO=C1N[C@@H]2CCCC[C@H]2C1CCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C21H37N3O/c25-21-19(18-9-4-5-11-20(18)22-21)10-6-12-23-13-15-24(16-14-23)17-7-2-1-3-8-17/h17-20H,1-16H2,(H,22,25)/t18-,19?,20+/m0/s1
InChIKeyWKYRTGKHENGRRJ-SJBAFXMYSA-N
XLogP3.02
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The IUPAC name of (3aS,7aR)-3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one (CID 139811529) is (3aS,7aR)-3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one.
What is the SMILES notation for (3aS,7aR)-3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The canonical SMILES for (3aS,7aR)-3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one is O=C1N[C@@H]2CCCC[C@H]2C1CCCN1CCN(C2CCCCC2)CC1.
What is the InChIKey of (3aS,7aR)-3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The InChIKey is WKYRTGKHENGRRJ-SJBAFXMYSA-N. The full InChI is InChI=1S/C21H37N3O/c25-21-19(18-9-4-5-11-20(18)22-21)10-6-12-23-13-15-24(16-14-23)17-7-2-1-3-8-17/h17-20H,1-16H2,(H,22,25)/t18-,19?,20+/m0/s1.
What are the key properties of (3aS,7aR)-3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
(3aS,7aR)-3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one has a molecular weight of 347.55 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroindol-2-one is sourced from PubChem (CID 139811529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).