2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-4-one

C24H27N5O — CID 123340875

IUPAC2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-4-one
SMILESCC1=NC2=C(CC/C=C(/c3cc(=O)n4cc(C5CCNCC5)ncc4n3)C=C2)CC1
InChIInChI=1S/C24H27N5O/c1-16-5-6-17-3-2-4-18(7-8-20(17)27-16)21-13-24(30)29-15-22(26-14-23(29)28-21)19-9-11-25-12-10-19/h4,7-8,13-15,19,25H,2-3,5-6,9-12H2,1H3/b8-7?,18-4+
InChIKeyLKDFYBQCTFJZTB-QRXGVTQNSA-N
MW401.51 g/mol
LogP3.80
Rot. Bonds2

About 2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-4-one

2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-4-one (PubChem CID 123340875) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-4-one
PubChem CID123340875
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-4-one
SMILESCC1=NC2=C(CC/C=C(/c3cc(=O)n4cc(C5CCNCC5)ncc4n3)C=C2)CC1
InChIInChI=1S/C24H27N5O/c1-16-5-6-17-3-2-4-18(7-8-20(17)27-16)21-13-24(30)29-15-22(26-14-23(29)28-21)19-9-11-25-12-10-19/h4,7-8,13-15,19,25H,2-3,5-6,9-12H2,1H3/b8-7?,18-4+
InChIKeyLKDFYBQCTFJZTB-QRXGVTQNSA-N
XLogP3.80
TPSA71.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-4-one (CID 123340875) is 2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-4-one is CC1=NC2=C(CC/C=C(/c3cc(=O)n4cc(C5CCNCC5)ncc4n3)C=C2)CC1.
What is the InChIKey of 2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-4-one?
The InChIKey is LKDFYBQCTFJZTB-QRXGVTQNSA-N. The full InChI is InChI=1S/C24H27N5O/c1-16-5-6-17-3-2-4-18(7-8-20(17)27-16)21-13-24(30)29-15-22(26-14-23(29)28-21)19-9-11-25-12-10-19/h4,7-8,13-15,19,25H,2-3,5-6,9-12H2,1H3/b8-7?,18-4+.
What are the key properties of 2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-4-one?
2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-4-one has a molecular weight of 401.51 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7E)-2-methyl-3,4,5,6-tetrahydrocycloocta[b]pyridin-8-yl]-7-piperidin-4-ylpyrazino[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 123340875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).