2-methyl-7-(4-piperidin-1-ylpentanoyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C19H30N4O2 — CID 135988382

IUPAC2-methyl-7-(4-piperidin-1-ylpentanoyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)CCC(C)N1CCCCC1)CC2
InChIInChI=1S/C19H30N4O2/c1-14(22-10-4-3-5-11-22)6-7-18(24)23-12-8-16-17(9-13-23)20-15(2)21-19(16)25/h14H,3-13H2,1-2H3,(H,20,21,25)
InChIKeyWKQRROOLONKDQA-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.66
Rot. Bonds4

About 2-methyl-7-(4-piperidin-1-ylpentanoyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

2-methyl-7-(4-piperidin-1-ylpentanoyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 135988382) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-methyl-7-(4-piperidin-1-ylpentanoyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-methyl-7-(4-piperidin-1-ylpentanoyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID135988382
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name2-methyl-7-(4-piperidin-1-ylpentanoyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)CCC(C)N1CCCCC1)CC2
InChIInChI=1S/C19H30N4O2/c1-14(22-10-4-3-5-11-22)6-7-18(24)23-12-8-16-17(9-13-23)20-15(2)21-19(16)25/h14H,3-13H2,1-2H3,(H,20,21,25)
InChIKeyWKQRROOLONKDQA-UHFFFAOYSA-N
XLogP1.66
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-Aminoethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido(1,2-a)pyrimidin-4-one
CID 11367765
2,4-dimethyl-5-[2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 136124579
2-(cyclopropylmethyl)-7-[(1-isopropyl-4-piperidinyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136217057
2-(cyclopropylmethyl)-7-[(1-isopropyl-3-piperidinyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136244440
7-Acetyl-2-(1-propanoylpiperidin-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796538
7-(Cyclopropanecarbonyl)-2-(1-propanoylpiperidin-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796586
2-[1-(Cyclopropanecarbonyl)piperidin-2-yl]-7-propanoyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796627
N-(1-cycloheptyl-3-piperidinyl)-2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide
CID 136102800
2,3-dimethyl-7-[(2-oxopiperidin-1-yl)acetyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50967734
2-methyl-7-[4-(2-oxopiperidin-1-yl)butanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 135990843
5-[2-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)-2-oxoethyl]-2-ethyl-6-methylpyrimidin-4(3H)-one
CID 136036171
2-ethyl-6-methyl-5-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}pyrimidin-4(3H)-one
CID 136109800

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(4-piperidin-1-ylpentanoyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-methyl-7-(4-piperidin-1-ylpentanoyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 135988382) is 2-methyl-7-(4-piperidin-1-ylpentanoyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-methyl-7-(4-piperidin-1-ylpentanoyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-methyl-7-(4-piperidin-1-ylpentanoyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CCC(C)N1CCCCC1)CC2.
What is the InChIKey of 2-methyl-7-(4-piperidin-1-ylpentanoyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is WKQRROOLONKDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-14(22-10-4-3-5-11-22)6-7-18(24)23-12-8-16-17(9-13-23)20-15(2)21-19(16)25/h14H,3-13H2,1-2H3,(H,20,21,25).
What are the key properties of 2-methyl-7-(4-piperidin-1-ylpentanoyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-methyl-7-(4-piperidin-1-ylpentanoyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 346.48 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(4-piperidin-1-ylpentanoyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 135988382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).