N-[2-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]pyridin-4-amine

C30H37ClN4O2 — CID 143169316

IUPACN-[2-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]pyridin-4-amine
SMILESCOc1cc(N2CCN3C(CCC[C@@H]3c3ccc(OCCNc4ccncc4)c(C)c3C)C2)ccc1Cl
InChIInChI=1S/C30H37ClN4O2/c1-21-22(2)29(37-18-15-33-23-11-13-32-14-12-23)10-8-26(21)28-6-4-5-25-20-34(16-17-35(25)28)24-7-9-27(31)30(19-24)36-3/h7-14,19,25,28H,4-6,15-18,20H2,1-3H3,(H,32,33)/t25?,28-/m1/s1
InChIKeyWPUAAQPPWZGENU-MPSNESSQSA-N
MW521.11 g/mol
LogP6.27
Rot. Bonds8

About N-[2-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]pyridin-4-amine

N-[2-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]pyridin-4-amine (PubChem CID 143169316) has the molecular formula C30H37ClN4O2 and a molecular weight of 521.11 g/mol. Its IUPAC name is N-[2-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]pyridin-4-amine.

Molecular Properties

Compound NameN-[2-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]pyridin-4-amine
PubChem CID143169316
Molecular FormulaC30H37ClN4O2
Molecular Weight521.11 g/mol
Exact Mass520.26
IUPAC NameN-[2-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]pyridin-4-amine
SMILESCOc1cc(N2CCN3C(CCC[C@@H]3c3ccc(OCCNc4ccncc4)c(C)c3C)C2)ccc1Cl
InChIInChI=1S/C30H37ClN4O2/c1-21-22(2)29(37-18-15-33-23-11-13-32-14-12-23)10-8-26(21)28-6-4-5-25-20-34(16-17-35(25)28)24-7-9-27(31)30(19-24)36-3/h7-14,19,25,28H,4-6,15-18,20H2,1-3H3,(H,32,33)/t25?,28-/m1/s1
InChIKeyWPUAAQPPWZGENU-MPSNESSQSA-N
XLogP6.27
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.11
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]pyridin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]pyridin-4-amine?
The IUPAC name of N-[2-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]pyridin-4-amine (CID 143169316) is N-[2-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]pyridin-4-amine.
What is the SMILES notation for N-[2-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]pyridin-4-amine?
The canonical SMILES for N-[2-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]pyridin-4-amine is COc1cc(N2CCN3C(CCC[C@@H]3c3ccc(OCCNc4ccncc4)c(C)c3C)C2)ccc1Cl.
What is the InChIKey of N-[2-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]pyridin-4-amine?
The InChIKey is WPUAAQPPWZGENU-MPSNESSQSA-N. The full InChI is InChI=1S/C30H37ClN4O2/c1-21-22(2)29(37-18-15-33-23-11-13-32-14-12-23)10-8-26(21)28-6-4-5-25-20-34(16-17-35(25)28)24-7-9-27(31)30(19-24)36-3/h7-14,19,25,28H,4-6,15-18,20H2,1-3H3,(H,32,33)/t25?,28-/m1/s1.
What are the key properties of N-[2-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]pyridin-4-amine?
N-[2-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]pyridin-4-amine has a molecular weight of 521.11 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(6R)-2-(4-chloro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]pyridin-4-amine is sourced from PubChem (CID 143169316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).