2-(2-methylpropoxy)-1-(4-pyridin-2-ylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one

C24H32N4O3 — CID 91904547

IUPAC2-(2-methylpropoxy)-1-(4-pyridin-2-ylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
SMILESCC(C)COc1cc(=O)n2c(c1C(=O)N1CCN(c3ccccn3)CC1)CCCCC2
InChIInChI=1S/C24H32N4O3/c1-18(2)17-31-20-16-22(29)28-11-7-3-4-8-19(28)23(20)24(30)27-14-12-26(13-15-27)21-9-5-6-10-25-21/h5-6,9-10,16,18H,3-4,7-8,11-15,17H2,1-2H3
InChIKeyMCADQRLSAZCZRJ-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.97
Rot. Bonds5

About 2-(2-methylpropoxy)-1-(4-pyridin-2-ylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one

2-(2-methylpropoxy)-1-(4-pyridin-2-ylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one (PubChem CID 91904547) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-(2-methylpropoxy)-1-(4-pyridin-2-ylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name2-(2-methylpropoxy)-1-(4-pyridin-2-ylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
PubChem CID91904547
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name2-(2-methylpropoxy)-1-(4-pyridin-2-ylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
SMILESCC(C)COc1cc(=O)n2c(c1C(=O)N1CCN(c3ccccn3)CC1)CCCCC2
InChIInChI=1S/C24H32N4O3/c1-18(2)17-31-20-16-22(29)28-11-7-3-4-8-19(28)23(20)24(30)27-14-12-26(13-15-27)21-9-5-6-10-25-21/h5-6,9-10,16,18H,3-4,7-8,11-15,17H2,1-2H3
InChIKeyMCADQRLSAZCZRJ-UHFFFAOYSA-N
XLogP2.97
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)-1-(4-pyridin-2-ylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one?
The IUPAC name of 2-(2-methylpropoxy)-1-(4-pyridin-2-ylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one (CID 91904547) is 2-(2-methylpropoxy)-1-(4-pyridin-2-ylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one.
What is the SMILES notation for 2-(2-methylpropoxy)-1-(4-pyridin-2-ylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one?
The canonical SMILES for 2-(2-methylpropoxy)-1-(4-pyridin-2-ylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one is CC(C)COc1cc(=O)n2c(c1C(=O)N1CCN(c3ccccn3)CC1)CCCCC2.
What is the InChIKey of 2-(2-methylpropoxy)-1-(4-pyridin-2-ylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one?
The InChIKey is MCADQRLSAZCZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-18(2)17-31-20-16-22(29)28-11-7-3-4-8-19(28)23(20)24(30)27-14-12-26(13-15-27)21-9-5-6-10-25-21/h5-6,9-10,16,18H,3-4,7-8,11-15,17H2,1-2H3.
What are the key properties of 2-(2-methylpropoxy)-1-(4-pyridin-2-ylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one?
2-(2-methylpropoxy)-1-(4-pyridin-2-ylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one has a molecular weight of 424.55 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)-1-(4-pyridin-2-ylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one is sourced from PubChem (CID 91904547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).