(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C31H45ClN4O2 — CID 58589257

IUPAC(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCOc1cc(N2CCN3[C@@H](CCC[C@@H]3c3ccc(OCCCN4CCN(C)CC4)c(C)c3C)C2)ccc1Cl
InChIInChI=1S/C31H45ClN4O2/c1-23-24(2)30(38-20-6-13-34-16-14-33(3)15-17-34)12-10-27(23)29-8-5-7-26-22-35(18-19-36(26)29)25-9-11-28(32)31(21-25)37-4/h9-12,21,26,29H,5-8,13-20,22H2,1-4H3/t26-,29+/m0/s1
InChIKeyKMZVLYLANROFNJ-LITSAYRRSA-N
MW541.18 g/mol
LogP5.40
Rot. Bonds8

About (6R,9aS)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 58589257) has the molecular formula C31H45ClN4O2 and a molecular weight of 541.18 g/mol. Its IUPAC name is (6R,9aS)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID58589257
Molecular FormulaC31H45ClN4O2
Molecular Weight541.18 g/mol
Exact Mass540.32
IUPAC Name(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCOc1cc(N2CCN3[C@@H](CCC[C@@H]3c3ccc(OCCCN4CCN(C)CC4)c(C)c3C)C2)ccc1Cl
InChIInChI=1S/C31H45ClN4O2/c1-23-24(2)30(38-20-6-13-34-16-14-33(3)15-17-34)12-10-27(23)29-8-5-7-26-22-35(18-19-36(26)29)25-9-11-28(32)31(21-25)37-4/h9-12,21,26,29H,5-8,13-20,22H2,1-4H3/t26-,29+/m0/s1
InChIKeyKMZVLYLANROFNJ-LITSAYRRSA-N
XLogP5.40
TPSA31.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.18
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (6R,9aS)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9aS)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of (6R,9aS)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 58589257) is (6R,9aS)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for (6R,9aS)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for (6R,9aS)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is COc1cc(N2CCN3[C@@H](CCC[C@@H]3c3ccc(OCCCN4CCN(C)CC4)c(C)c3C)C2)ccc1Cl.
What is the InChIKey of (6R,9aS)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is KMZVLYLANROFNJ-LITSAYRRSA-N. The full InChI is InChI=1S/C31H45ClN4O2/c1-23-24(2)30(38-20-6-13-34-16-14-33(3)15-17-34)12-10-27(23)29-8-5-7-26-22-35(18-19-36(26)29)25-9-11-28(32)31(21-25)37-4/h9-12,21,26,29H,5-8,13-20,22H2,1-4H3/t26-,29+/m0/s1.
What are the key properties of (6R,9aS)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 541.18 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9aS)-2-(4-chloro-3-methoxyphenyl)-6-[2,3-dimethyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 58589257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).