methyl (E)-4-(2-cyclobutyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-6-yl)-4-oxobut-2-enoate

C17H21N3O4 — CID 146099396

IUPACmethyl (E)-4-(2-cyclobutyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-6-yl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CCCc2nc(C3CCC3)[nH]c(=O)c2C1
InChIInChI=1S/C17H21N3O4/c1-24-15(22)8-7-14(21)20-9-3-6-13-12(10-20)17(23)19-16(18-13)11-4-2-5-11/h7-8,11H,2-6,9-10H2,1H3,(H,18,19,23)/b8-7+
InChIKeySDJRTCSDGWSNNQ-BQYQJAHWSA-N
MW331.37 g/mol
LogP1.04
Rot. Bonds3

About methyl (E)-4-(2-cyclobutyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-6-yl)-4-oxobut-2-enoate

methyl (E)-4-(2-cyclobutyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-6-yl)-4-oxobut-2-enoate (PubChem CID 146099396) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl (E)-4-(2-cyclobutyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-6-yl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2-cyclobutyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-6-yl)-4-oxobut-2-enoate
PubChem CID146099396
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Namemethyl (E)-4-(2-cyclobutyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-6-yl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CCCc2nc(C3CCC3)[nH]c(=O)c2C1
InChIInChI=1S/C17H21N3O4/c1-24-15(22)8-7-14(21)20-9-3-6-13-12(10-20)17(23)19-16(18-13)11-4-2-5-11/h7-8,11H,2-6,9-10H2,1H3,(H,18,19,23)/b8-7+
InChIKeySDJRTCSDGWSNNQ-BQYQJAHWSA-N
XLogP1.04
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-(2-cyclobutyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-6-yl)-4-oxobut-2-enoate with MolForge

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Related Compounds

2-[(3S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136899364
2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-6-(cyclopropanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774685
2-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869431
6-(cyclopropanecarbonyl)-2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136735552
2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795642
2-[(3R)-1-butanoylpiperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892218
2-[(3S)-1-butanoylpiperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892219
2-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-6-(4-methylbenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136860792
6-acetyl-2-[(2S)-1-(2-methoxyacetyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774869
2-cyclopropyl-6-[2-(4-methoxyphenyl)acetyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 154769069
2-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-4-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795541
6-(4-methylcyclohexyl)-2-[(3R)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891771

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2-cyclobutyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-6-yl)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(2-cyclobutyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-6-yl)-4-oxobut-2-enoate (CID 146099396) is methyl (E)-4-(2-cyclobutyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-6-yl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(2-cyclobutyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-6-yl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(2-cyclobutyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-6-yl)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)N1CCCc2nc(C3CCC3)[nH]c(=O)c2C1.
What is the InChIKey of methyl (E)-4-(2-cyclobutyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-6-yl)-4-oxobut-2-enoate?
The InChIKey is SDJRTCSDGWSNNQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-24-15(22)8-7-14(21)20-9-3-6-13-12(10-20)17(23)19-16(18-13)11-4-2-5-11/h7-8,11H,2-6,9-10H2,1H3,(H,18,19,23)/b8-7+.
What are the key properties of methyl (E)-4-(2-cyclobutyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-6-yl)-4-oxobut-2-enoate?
methyl (E)-4-(2-cyclobutyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-6-yl)-4-oxobut-2-enoate has a molecular weight of 331.37 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2-cyclobutyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-6-yl)-4-oxobut-2-enoate is sourced from PubChem (CID 146099396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).