butyl 4-[[(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate

C26H33N5O5 — CID 136875723

IUPACbutyl 4-[[(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4CC)[nH]c(=O)c32)cc1
InChIInChI=1S/C26H33N5O5/c1-3-5-14-36-25(35)16-9-11-17(12-10-16)27-23(33)19-15-20(32)28-22-21(19)24(34)30-26(29-22)31-13-7-6-8-18(31)4-2/h9-12,18-19H,3-8,13-15H2,1-2H3,(H,27,33)(H2,28,29,30,32,34)/t18-,19-/m0/s1
InChIKeyMWTSLASUCLHMEY-OALUTQOASA-N
MW495.58 g/mol
LogP3.56
Rot. Bonds8

About butyl 4-[[(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate

butyl 4-[[(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 136875723) has the molecular formula C26H33N5O5 and a molecular weight of 495.58 g/mol. Its IUPAC name is butyl 4-[[(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
PubChem CID136875723
Molecular FormulaC26H33N5O5
Molecular Weight495.58 g/mol
Exact Mass495.25
IUPAC Namebutyl 4-[[(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4CC)[nH]c(=O)c32)cc1
InChIInChI=1S/C26H33N5O5/c1-3-5-14-36-25(35)16-9-11-17(12-10-16)27-23(33)19-15-20(32)28-22-21(19)24(34)30-26(29-22)31-13-7-6-8-18(31)4-2/h9-12,18-19H,3-8,13-15H2,1-2H3,(H,27,33)(H2,28,29,30,32,34)/t18-,19-/m0/s1
InChIKeyMWTSLASUCLHMEY-OALUTQOASA-N
XLogP3.56
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[[(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate with MolForge

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Related Compounds

(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
(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
butyl 4-[[(5S)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
CID 136876723
(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)-N-ethyl-2-[(2R)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137028123
(5S)-N-ethyl-2-[(2R)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875762
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
(5R)-2-[(2R)-2-ethylpiperidin-1-yl]-N-(2-methoxyphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137028128
(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
(5R)-N-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137028130
(5S)-N-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875770

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate (CID 136875723) is butyl 4-[[(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4CC)[nH]c(=O)c32)cc1.
What is the InChIKey of butyl 4-[[(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is MWTSLASUCLHMEY-OALUTQOASA-N. The full InChI is InChI=1S/C26H33N5O5/c1-3-5-14-36-25(35)16-9-11-17(12-10-16)27-23(33)19-15-20(32)28-22-21(19)24(34)30-26(29-22)31-13-7-6-8-18(31)4-2/h9-12,18-19H,3-8,13-15H2,1-2H3,(H,27,33)(H2,28,29,30,32,34)/t18-,19-/m0/s1.
What are the key properties of butyl 4-[[(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate?
butyl 4-[[(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 495.58 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 136875723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).