9-hydroxy-3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid

C19H23N5O5 — CID 135118225

IUPAC9-hydroxy-3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid
SMILESO=C(O)c1c(O)cc(=O)n2c1CCN(c1nccc(N3CCCC(O)C3)n1)CC2
InChIInChI=1S/C19H23N5O5/c25-12-2-1-6-23(11-12)15-3-5-20-19(21-15)22-7-4-13-17(18(28)29)14(26)10-16(27)24(13)9-8-22/h3,5,10,12,25-26H,1-2,4,6-9,11H2,(H,28,29)
InChIKeyFAJQRGLMYZTUAV-UHFFFAOYSA-N
MW401.42 g/mol
LogP0.07
Rot. Bonds3

About 9-hydroxy-3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid

9-hydroxy-3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid (PubChem CID 135118225) has the molecular formula C19H23N5O5 and a molecular weight of 401.42 g/mol. Its IUPAC name is 9-hydroxy-3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid.

Molecular Properties

Compound Name9-hydroxy-3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid
PubChem CID135118225
Molecular FormulaC19H23N5O5
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name9-hydroxy-3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid
SMILESO=C(O)c1c(O)cc(=O)n2c1CCN(c1nccc(N3CCCC(O)C3)n1)CC2
InChIInChI=1S/C19H23N5O5/c25-12-2-1-6-23(11-12)15-3-5-20-19(21-15)22-7-4-13-17(18(28)29)14(26)10-16(27)24(13)9-8-22/h3,5,10,12,25-26H,1-2,4,6-9,11H2,(H,28,29)
InChIKeyFAJQRGLMYZTUAV-UHFFFAOYSA-N
XLogP0.07
TPSA132.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid
CID 135109084
1-[2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-3-ol
CID 72912997
(3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol
CID 95131017
1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 50982280
(3S)-1-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-ol
CID 171359732
3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid
CID 77084816
1-[4-[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888860
1-[2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-4-yl]piperidin-3-ol
CID 56746549
1-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pyrimidin-4-yl]piperidin-3-ol
CID 135096444
2-[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperazin-1-yl]-N-phenylacetamide
CID 95124915
(3R)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 95137462
1'-[4-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 96579260

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid?
The IUPAC name of 9-hydroxy-3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid (CID 135118225) is 9-hydroxy-3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid.
What is the SMILES notation for 9-hydroxy-3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid?
The canonical SMILES for 9-hydroxy-3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid is O=C(O)c1c(O)cc(=O)n2c1CCN(c1nccc(N3CCCC(O)C3)n1)CC2.
What is the InChIKey of 9-hydroxy-3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid?
The InChIKey is FAJQRGLMYZTUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5/c25-12-2-1-6-23(11-12)15-3-5-20-19(21-15)22-7-4-13-17(18(28)29)14(26)10-16(27)24(13)9-8-22/h3,5,10,12,25-26H,1-2,4,6-9,11H2,(H,28,29).
What are the key properties of 9-hydroxy-3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid?
9-hydroxy-3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid has a molecular weight of 401.42 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid is sourced from PubChem (CID 135118225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).