sodium 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate

C16H22N3NaO6 — CID 58900459

IUPACsodium 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
SMILESCN(C(=O)OC(C)(C)C)C1CCCCn2c1nc(C(=O)[O-])c(O)c2=O.[Na+]
InChIInChI=1S/C16H23N3O6.Na/c1-16(2,3)25-15(24)18(4)9-7-5-6-8-19-12(9)17-10(14(22)23)11(20)13(19)21;/h9,20H,5-8H2,1-4H3,(H,22,23);/q;+1/p-1
InChIKeyGLYZCHWOUMIHHZ-UHFFFAOYSA-M
MW375.36 g/mol
LogP-2.59
Rot. Bonds2

About sodium 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate

sodium 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (PubChem CID 58900459) has the molecular formula C16H22N3NaO6 and a molecular weight of 375.36 g/mol. Its IUPAC name is sodium 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate.

Molecular Properties

Compound Namesodium 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
PubChem CID58900459
Molecular FormulaC16H22N3NaO6
Molecular Weight375.36 g/mol
Exact Mass375.14
IUPAC Namesodium 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
SMILESCN(C(=O)OC(C)(C)C)C1CCCCn2c1nc(C(=O)[O-])c(O)c2=O.[Na+]
InChIInChI=1S/C16H23N3O6.Na/c1-16(2,3)25-15(24)18(4)9-7-5-6-8-19-12(9)17-10(14(22)23)11(20)13(19)21;/h9,20H,5-8H2,1-4H3,(H,22,23);/q;+1/p-1
InChIKeyGLYZCHWOUMIHHZ-UHFFFAOYSA-M
XLogP-2.59
TPSA124.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 5-2.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze sodium 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate with MolForge

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Related Compounds

Methyl 3-hydroxy-4-oxo-4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxylate
CID 54723680
8-O-tert-butyl 2-O-methyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylate
CID 58476912
methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
CID 58900450
10-amino-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
CID 69555808
(6R,10R)-6-methyl-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
CID 87535861
6-methyl-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
CID 87535862
3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
CID 91019702
methanethiol;methyl 3-methoxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
CID 143068828
tert-butyl N-[3-hydroxy-4-oxo-2-(oxocarbamoyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate
CID 143068832
Methyl 5-hydroxy-1-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxopyrimidine-4-carboxylate
CID 146664893
methyl 10-(dimethylamino)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
CID 54709846
methyl 3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
CID 54709849

Frequently Asked Questions

What is the IUPAC name of sodium 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The IUPAC name of sodium 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (CID 58900459) is sodium 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate.
What is the SMILES notation for sodium 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The canonical SMILES for sodium 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate is CN(C(=O)OC(C)(C)C)C1CCCCn2c1nc(C(=O)[O-])c(O)c2=O.[Na+].
What is the InChIKey of sodium 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The InChIKey is GLYZCHWOUMIHHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H23N3O6.Na/c1-16(2,3)25-15(24)18(4)9-7-5-6-8-19-12(9)17-10(14(22)23)11(20)13(19)21;/h9,20H,5-8H2,1-4H3,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
sodium 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate has a molecular weight of 375.36 g/mol, XLogP of -2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate is sourced from PubChem (CID 58900459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).