2-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one

C22H30N4O2 — CID 56880660

IUPAC2-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccn2c(=O)cc(CN3CCC(=O)N(CC4CC4)C(C(C)C)C3)nc2c1
InChIInChI=1S/C22H30N4O2/c1-15(2)19-14-24(8-7-21(27)26(19)12-17-4-5-17)13-18-11-22(28)25-9-6-16(3)10-20(25)23-18/h6,9-11,15,17,19H,4-5,7-8,12-14H2,1-3H3
InChIKeyZETRMZFMERUYFH-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.47
Rot. Bonds5

About 2-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one

2-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 56880660) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID56880660
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name2-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccn2c(=O)cc(CN3CCC(=O)N(CC4CC4)C(C(C)C)C3)nc2c1
InChIInChI=1S/C22H30N4O2/c1-15(2)19-14-24(8-7-21(27)26(19)12-17-4-5-17)13-18-11-22(28)25-9-6-16(3)10-20(25)23-18/h6,9-11,15,17,19H,4-5,7-8,12-14H2,1-3H3
InChIKeyZETRMZFMERUYFH-UHFFFAOYSA-N
XLogP2.47
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one (CID 56880660) is 2-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccn2c(=O)cc(CN3CCC(=O)N(CC4CC4)C(C(C)C)C3)nc2c1.
What is the InChIKey of 2-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ZETRMZFMERUYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-15(2)19-14-24(8-7-21(27)26(19)12-17-4-5-17)13-18-11-22(28)25-9-6-16(3)10-20(25)23-18/h6,9-11,15,17,19H,4-5,7-8,12-14H2,1-3H3.
What are the key properties of 2-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 382.51 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 56880660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).