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

C18H19N5O4 — CID 137222389

IUPAC(5S)-5-(2-nitrophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1C[C@@H](c2ccccc2[N+](=O)[O-])c2c(nc(N3CCCCC3)[nH]c2=O)N1
InChIInChI=1S/C18H19N5O4/c24-14-10-12(11-6-2-3-7-13(11)23(26)27)15-16(19-14)20-18(21-17(15)25)22-8-4-1-5-9-22/h2-3,6-7,12H,1,4-5,8-10H2,(H2,19,20,21,24,25)/t12-/m0/s1
InChIKeyKHSCQLKHNBRXRX-LBPRGKRZSA-N
MW369.38 g/mol
LogP2.14
Rot. Bonds3

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

(5S)-5-(2-nitrophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 137222389) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is (5S)-5-(2-nitrophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-5-(2-nitrophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID137222389
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Name(5S)-5-(2-nitrophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1C[C@@H](c2ccccc2[N+](=O)[O-])c2c(nc(N3CCCCC3)[nH]c2=O)N1
InChIInChI=1S/C18H19N5O4/c24-14-10-12(11-6-2-3-7-13(11)23(26)27)15-16(19-14)20-18(21-17(15)25)22-8-4-1-5-9-22/h2-3,6-7,12H,1,4-5,8-10H2,(H2,19,20,21,24,25)/t12-/m0/s1
InChIKeyKHSCQLKHNBRXRX-LBPRGKRZSA-N
XLogP2.14
TPSA121.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(3,5-dimethylpiperidin-1-yl)-5-(2-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637801
5-(2-chlorophenyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637843
(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
2-piperidin-1-yl-5-pyridin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637680
5-(4-iodophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637697
(5R)-5-(2-chloro-6-fluorophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137222470
2-(4-methylpiperazin-1-yl)-5-naphthalen-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637709
(5S)-N-(3-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135882068
5-(2,3-dimethoxyphenyl)-2-thiomorpholin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637833
2-(3,5-dimethylpiperidin-1-yl)-5-[2-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637799
(5S)-5-(2,5-dimethylphenyl)-2-morpholin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137222356
(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875779

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-nitrophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-5-(2-nitrophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 137222389) is (5S)-5-(2-nitrophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-5-(2-nitrophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-5-(2-nitrophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is O=C1C[C@@H](c2ccccc2[N+](=O)[O-])c2c(nc(N3CCCCC3)[nH]c2=O)N1.
What is the InChIKey of (5S)-5-(2-nitrophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is KHSCQLKHNBRXRX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N5O4/c24-14-10-12(11-6-2-3-7-13(11)23(26)27)15-16(19-14)20-18(21-17(15)25)22-8-4-1-5-9-22/h2-3,6-7,12H,1,4-5,8-10H2,(H2,19,20,21,24,25)/t12-/m0/s1.
What are the key properties of (5S)-5-(2-nitrophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-5-(2-nitrophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 369.38 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-nitrophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 137222389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).