2-[4-[[4-[2-(3-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)acetyl]triazol-1-yl]methyl]phenyl]-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-1-one

C27H31N7O2 — CID 147937112

IUPAC2-[4-[[4-[2-(3-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)acetyl]triazol-1-yl]methyl]phenyl]-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-1-one
SMILESNc1cc2c(cn1)C(CC(=O)c1cn(Cc3ccc(N4CCN5CCCCC5C4=O)cc3)nn1)CC2
InChIInChI=1S/C27H31N7O2/c28-26-14-20-7-6-19(22(20)15-29-26)13-25(35)23-17-33(31-30-23)16-18-4-8-21(9-5-18)34-12-11-32-10-2-1-3-24(32)27(34)36/h4-5,8-9,14-15,17,19,24H,1-3,6-7,10-13,16H2,(H2,28,29)
InChIKeyIKZZCYOYXZSPIX-UHFFFAOYSA-N
MW485.59 g/mol
LogP2.81
Rot. Bonds6

About 2-[4-[[4-[2-(3-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)acetyl]triazol-1-yl]methyl]phenyl]-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-1-one

2-[4-[[4-[2-(3-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)acetyl]triazol-1-yl]methyl]phenyl]-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-1-one (PubChem CID 147937112) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-[4-[[4-[2-(3-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)acetyl]triazol-1-yl]methyl]phenyl]-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name2-[4-[[4-[2-(3-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)acetyl]triazol-1-yl]methyl]phenyl]-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-1-one
PubChem CID147937112
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name2-[4-[[4-[2-(3-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)acetyl]triazol-1-yl]methyl]phenyl]-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-1-one
SMILESNc1cc2c(cn1)C(CC(=O)c1cn(Cc3ccc(N4CCN5CCCCC5C4=O)cc3)nn1)CC2
InChIInChI=1S/C27H31N7O2/c28-26-14-20-7-6-19(22(20)15-29-26)13-25(35)23-17-33(31-30-23)16-18-4-8-21(9-5-18)34-12-11-32-10-2-1-3-24(32)27(34)36/h4-5,8-9,14-15,17,19,24H,1-3,6-7,10-13,16H2,(H2,28,29)
InChIKeyIKZZCYOYXZSPIX-UHFFFAOYSA-N
XLogP2.81
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[4-[2-(3-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)acetyl]triazol-1-yl]methyl]phenyl]-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2-(3-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)acetyl]triazol-1-yl]methyl]phenyl]-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-1-one?
The IUPAC name of 2-[4-[[4-[2-(3-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)acetyl]triazol-1-yl]methyl]phenyl]-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-1-one (CID 147937112) is 2-[4-[[4-[2-(3-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)acetyl]triazol-1-yl]methyl]phenyl]-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-1-one.
What is the SMILES notation for 2-[4-[[4-[2-(3-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)acetyl]triazol-1-yl]methyl]phenyl]-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-1-one?
The canonical SMILES for 2-[4-[[4-[2-(3-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)acetyl]triazol-1-yl]methyl]phenyl]-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-1-one is Nc1cc2c(cn1)C(CC(=O)c1cn(Cc3ccc(N4CCN5CCCCC5C4=O)cc3)nn1)CC2.
What is the InChIKey of 2-[4-[[4-[2-(3-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)acetyl]triazol-1-yl]methyl]phenyl]-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-1-one?
The InChIKey is IKZZCYOYXZSPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c28-26-14-20-7-6-19(22(20)15-29-26)13-25(35)23-17-33(31-30-23)16-18-4-8-21(9-5-18)34-12-11-32-10-2-1-3-24(32)27(34)36/h4-5,8-9,14-15,17,19,24H,1-3,6-7,10-13,16H2,(H2,28,29).
What are the key properties of 2-[4-[[4-[2-(3-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)acetyl]triazol-1-yl]methyl]phenyl]-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-1-one?
2-[4-[[4-[2-(3-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)acetyl]triazol-1-yl]methyl]phenyl]-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-1-one has a molecular weight of 485.59 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[2-(3-amino-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)acetyl]triazol-1-yl]methyl]phenyl]-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-1-one is sourced from PubChem (CID 147937112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).