(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C21H24N6O5 — CID 136875745

IUPAC(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2
InChIInChI=1S/C21H24N6O5/c1-2-13-7-3-4-9-26(13)21-24-18-17(20(30)25-21)15(11-16(28)23-18)19(29)22-12-6-5-8-14(10-12)27(31)32/h5-6,8,10,13,15H,2-4,7,9,11H2,1H3,(H,22,29)(H2,23,24,25,28,30)/t13-,15-/m0/s1
InChIKeyPRLYQHUUWUJINA-ZFWWWQNUSA-N
MW440.46 g/mol
LogP2.51
Rot. Bonds5

About (5S)-2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136875745) has the molecular formula C21H24N6O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is (5S)-2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136875745
Molecular FormulaC21H24N6O5
Molecular Weight440.46 g/mol
Exact Mass440.18
IUPAC Name(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2
InChIInChI=1S/C21H24N6O5/c1-2-13-7-3-4-9-26(13)21-24-18-17(20(30)25-21)15(11-16(28)23-18)19(29)22-12-6-5-8-14(10-12)27(31)32/h5-6,8,10,13,15H,2-4,7,9,11H2,1H3,(H,22,29)(H2,23,24,25,28,30)/t13-,15-/m0/s1
InChIKeyPRLYQHUUWUJINA-ZFWWWQNUSA-N
XLogP2.51
TPSA150.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.51
H-Bond Donors ≤ 53
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

(5R)-2-[(2R)-2-ethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137028105
(5R)-2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137028098
(5R)-N-(3-chlorophenyl)-2-[(2R)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137028099
(5R)-2-[(2R)-2-ethylpiperidin-1-yl]-N-(2-methyl-4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137028175
(5S)-N-(3-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135882068
(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
(5R)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137101832
(5R)-N-(4-chlorophenyl)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137028078
(5S)-2-[(2R)-2-ethylpiperidin-1-yl]-N-naphthalen-1-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875758
(5S)-N-(2,3-dichlorophenyl)-2-[(2R)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875808
N-(2-ethylphenyl)-2-(2-ethylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994606
(5R)-N-(2-chlorophenyl)-2-[(2R)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137028126

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136875745) is (5S)-2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2.
What is the InChIKey of (5S)-2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is PRLYQHUUWUJINA-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H24N6O5/c1-2-13-7-3-4-9-26(13)21-24-18-17(20(30)25-21)15(11-16(28)23-18)19(29)22-12-6-5-8-14(10-12)27(31)32/h5-6,8,10,13,15H,2-4,7,9,11H2,1H3,(H,22,29)(H2,23,24,25,28,30)/t13-,15-/m0/s1.
What are the key properties of (5S)-2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 440.46 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136875745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).