(3S)-1-[3-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]pyrrolidin-3-ol

C30H42ClN3O3 — CID 58589082

IUPAC(3S)-1-[3-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]pyrrolidin-3-ol
SMILESCOc1cc(N2CCN3[C@@H](CCC[C@@H]3c3ccc(OCCCN4CC[C@H](O)C4)c(C)c3C)C2)ccc1Cl
InChIInChI=1S/C30H42ClN3O3/c1-21-22(2)29(37-17-5-13-32-14-12-25(35)20-32)11-9-26(21)28-7-4-6-24-19-33(15-16-34(24)28)23-8-10-27(31)30(18-23)36-3/h8-11,18,24-25,28,35H,4-7,12-17,19-20H2,1-3H3/t24-,25-,28+/m0/s1
InChIKeyOKJQSOCIWLJTHM-PNIUZAESSA-N
MW528.14 g/mol
LogP5.22
Rot. Bonds8

About (3S)-1-[3-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]pyrrolidin-3-ol

(3S)-1-[3-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]pyrrolidin-3-ol (PubChem CID 58589082) has the molecular formula C30H42ClN3O3 and a molecular weight of 528.14 g/mol. Its IUPAC name is (3S)-1-[3-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[3-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]pyrrolidin-3-ol
PubChem CID58589082
Molecular FormulaC30H42ClN3O3
Molecular Weight528.14 g/mol
Exact Mass527.29
IUPAC Name(3S)-1-[3-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]pyrrolidin-3-ol
SMILESCOc1cc(N2CCN3[C@@H](CCC[C@@H]3c3ccc(OCCCN4CC[C@H](O)C4)c(C)c3C)C2)ccc1Cl
InChIInChI=1S/C30H42ClN3O3/c1-21-22(2)29(37-17-5-13-32-14-12-25(35)20-32)11-9-26(21)28-7-4-6-24-19-33(15-16-34(24)28)23-8-10-27(31)30(18-23)36-3/h8-11,18,24-25,28,35H,4-7,12-17,19-20H2,1-3H3/t24-,25-,28+/m0/s1
InChIKeyOKJQSOCIWLJTHM-PNIUZAESSA-N
XLogP5.22
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.14
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-1-[3-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[3-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]pyrrolidin-3-ol (CID 58589082) is (3S)-1-[3-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[3-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[3-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]pyrrolidin-3-ol is COc1cc(N2CCN3[C@@H](CCC[C@@H]3c3ccc(OCCCN4CC[C@H](O)C4)c(C)c3C)C2)ccc1Cl.
What is the InChIKey of (3S)-1-[3-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]pyrrolidin-3-ol?
The InChIKey is OKJQSOCIWLJTHM-PNIUZAESSA-N. The full InChI is InChI=1S/C30H42ClN3O3/c1-21-22(2)29(37-17-5-13-32-14-12-25(35)20-32)11-9-26(21)28-7-4-6-24-19-33(15-16-34(24)28)23-8-10-27(31)30(18-23)36-3/h8-11,18,24-25,28,35H,4-7,12-17,19-20H2,1-3H3/t24-,25-,28+/m0/s1.
What are the key properties of (3S)-1-[3-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]pyrrolidin-3-ol?
(3S)-1-[3-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]pyrrolidin-3-ol has a molecular weight of 528.14 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[4-[(6R,9aS)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]propyl]pyrrolidin-3-ol is sourced from PubChem (CID 58589082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).