(2S)-1-[(10aR)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-cyclohexylpiperazin-1-yl)propan-1-one

C24H36N4O — CID 86582464

IUPAC(2S)-1-[(10aR)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-cyclohexylpiperazin-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCN2c3ccccc3C[C@@H]2C1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C24H36N4O/c1-19(25-11-13-26(14-12-25)21-8-3-2-4-9-21)24(29)27-15-16-28-22(18-27)17-20-7-5-6-10-23(20)28/h5-7,10,19,21-22H,2-4,8-9,11-18H2,1H3/t19-,22+/m0/s1
InChIKeyTWYIDXSNAUPORF-SIKLNZKXSA-N
MW396.58 g/mol
LogP2.60
Rot. Bonds3

About (2S)-1-[(10aR)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-cyclohexylpiperazin-1-yl)propan-1-one

(2S)-1-[(10aR)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-cyclohexylpiperazin-1-yl)propan-1-one (PubChem CID 86582464) has the molecular formula C24H36N4O and a molecular weight of 396.58 g/mol. Its IUPAC name is (2S)-1-[(10aR)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-cyclohexylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(10aR)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-cyclohexylpiperazin-1-yl)propan-1-one
PubChem CID86582464
Molecular FormulaC24H36N4O
Molecular Weight396.58 g/mol
Exact Mass396.29
IUPAC Name(2S)-1-[(10aR)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-cyclohexylpiperazin-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCN2c3ccccc3C[C@@H]2C1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C24H36N4O/c1-19(25-11-13-26(14-12-25)21-8-3-2-4-9-21)24(29)27-15-16-28-22(18-27)17-20-7-5-6-10-23(20)28/h5-7,10,19,21-22H,2-4,8-9,11-18H2,1H3/t19-,22+/m0/s1
InChIKeyTWYIDXSNAUPORF-SIKLNZKXSA-N
XLogP2.60
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(10aR)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-cyclohexylpiperazin-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(10aR)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-cyclohexylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[(10aR)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-cyclohexylpiperazin-1-yl)propan-1-one (CID 86582464) is (2S)-1-[(10aR)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-cyclohexylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[(10aR)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-cyclohexylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[(10aR)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-cyclohexylpiperazin-1-yl)propan-1-one is C[C@@H](C(=O)N1CCN2c3ccccc3C[C@@H]2C1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of (2S)-1-[(10aR)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-cyclohexylpiperazin-1-yl)propan-1-one?
The InChIKey is TWYIDXSNAUPORF-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H36N4O/c1-19(25-11-13-26(14-12-25)21-8-3-2-4-9-21)24(29)27-15-16-28-22(18-27)17-20-7-5-6-10-23(20)28/h5-7,10,19,21-22H,2-4,8-9,11-18H2,1H3/t19-,22+/m0/s1.
What are the key properties of (2S)-1-[(10aR)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-cyclohexylpiperazin-1-yl)propan-1-one?
(2S)-1-[(10aR)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-cyclohexylpiperazin-1-yl)propan-1-one has a molecular weight of 396.58 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(10aR)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-cyclohexylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 86582464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).