(5R,6R)-5-(2-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile

C19H18N6O4 — CID 135937810

IUPAC(5R,6R)-5-(2-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#C[C@@H]1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c2[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N6O4/c20-10-12-14(11-6-2-3-7-13(11)25(28)29)15-16(21-17(12)26)22-19(23-18(15)27)24-8-4-1-5-9-24/h2-3,6-7,12,14H,1,4-5,8-9H2,(H2,21,22,23,26,27)/t12-,14-/m0/s1
InChIKeyWIIJGYHGOYKGIG-JSGCOSHPSA-N
MW394.39 g/mol
LogP1.89
Rot. Bonds3

About (5R,6R)-5-(2-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile

(5R,6R)-5-(2-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 135937810) has the molecular formula C19H18N6O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is (5R,6R)-5-(2-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5R,6R)-5-(2-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID135937810
Molecular FormulaC19H18N6O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name(5R,6R)-5-(2-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#C[C@@H]1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c2[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N6O4/c20-10-12-14(11-6-2-3-7-13(11)25(28)29)15-16(21-17(12)26)22-19(23-18(15)27)24-8-4-1-5-9-24/h2-3,6-7,12,14H,1,4-5,8-9H2,(H2,21,22,23,26,27)/t12-,14-/m0/s1
InChIKeyWIIJGYHGOYKGIG-JSGCOSHPSA-N
XLogP1.89
TPSA145.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(2-nitrophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137222389
4,7-dioxo-2-piperidin-1-yl-5-(4-propan-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135646697
2-morpholin-4-yl-4,7-dioxo-5-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135646520
(5S,6S)-5-(4-chlorophenyl)-2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135937762
2-(3,5-dimethylpiperidin-1-yl)-5-(2-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637801
5-acetyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 56925590
5-(2-chlorophenyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637843
(5S)-5-naphthalen-1-yl-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135885322
5-naphthalen-1-yl-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135659234
(5R)-5-naphthalen-1-yl-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135885321
(5S)-5-(2-methoxyphenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137222397
(5S)-N-(3-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135882068

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-(2-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5R,6R)-5-(2-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile (CID 135937810) is (5R,6R)-5-(2-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5R,6R)-5-(2-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5R,6R)-5-(2-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile is N#C[C@@H]1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c2[C@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (5R,6R)-5-(2-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is WIIJGYHGOYKGIG-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H18N6O4/c20-10-12-14(11-6-2-3-7-13(11)25(28)29)15-16(21-17(12)26)22-19(23-18(15)27)24-8-4-1-5-9-24/h2-3,6-7,12,14H,1,4-5,8-9H2,(H2,21,22,23,26,27)/t12-,14-/m0/s1.
What are the key properties of (5R,6R)-5-(2-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
(5R,6R)-5-(2-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 394.39 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-(2-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 135937810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).