tert-butyl (3R,4R)-3-[(1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpiperidine-1-carboxylate

C22H29N5O5 — CID 99787984

IUPACtert-butyl (3R,4R)-3-[(1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1
InChIInChI=1S/C22H29N5O5/c1-12-7-8-26(21(31)32-22(2,3)4)11-16(12)24-18(28)13-9-15-17(23-10-13)27(14-5-6-14)20(30)25-19(15)29/h9-10,12,14,16H,5-8,11H2,1-4H3,(H,24,28)(H,25,29,30)/t12-,16+/m1/s1
InChIKeyBRSBZBBAOYKOBR-WBMJQRKESA-N
MW443.50 g/mol
LogP1.79
Rot. Bonds3

About tert-butyl (3R,4R)-3-[(1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpiperidine-1-carboxylate

tert-butyl (3R,4R)-3-[(1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpiperidine-1-carboxylate (PubChem CID 99787984) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[(1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[(1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpiperidine-1-carboxylate
PubChem CID99787984
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Nametert-butyl (3R,4R)-3-[(1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1
InChIInChI=1S/C22H29N5O5/c1-12-7-8-26(21(31)32-22(2,3)4)11-16(12)24-18(28)13-9-15-17(23-10-13)27(14-5-6-14)20(30)25-19(15)29/h9-10,12,14,16H,5-8,11H2,1-4H3,(H,24,28)(H,25,29,30)/t12-,16+/m1/s1
InChIKeyBRSBZBBAOYKOBR-WBMJQRKESA-N
XLogP1.79
TPSA126.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R,4R)-3-[(1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

1-cyclopropyl-2,4-dioxo-N-[3-(trifluoromethyl)cyclohexyl]pyrido[2,3-d]pyrimidine-6-carboxamide
CID 55553880
1-cyclopropyl-N-(6-methoxy-3-pyridinyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 36769260
1-cyclopropyl-N-(4-ethoxyphenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 36705199
1-cyclopropyl-N-[2-(methylcarbamoyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 55550563
tert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 130735515
tert-butyl (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 70015338
N-(5-acetamido-2-methoxyphenyl)-1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 37065151
1-cyclopropyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 37155718
1-cyclopropyl-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 43072647
tert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate
CID 172563953
1-cyclopropyl-2,4-dioxo-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-6-carboxamide
CID 60553544
tert-butyl (3S,4R)-4-methyl-3-[[3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]piperidine-1-carboxylate
CID 99787982

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[(1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[(1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpiperidine-1-carboxylate (CID 99787984) is tert-butyl (3R,4R)-3-[(1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[(1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[(1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpiperidine-1-carboxylate is C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1.
What is the InChIKey of tert-butyl (3R,4R)-3-[(1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpiperidine-1-carboxylate?
The InChIKey is BRSBZBBAOYKOBR-WBMJQRKESA-N. The full InChI is InChI=1S/C22H29N5O5/c1-12-7-8-26(21(31)32-22(2,3)4)11-16(12)24-18(28)13-9-15-17(23-10-13)27(14-5-6-14)20(30)25-19(15)29/h9-10,12,14,16H,5-8,11H2,1-4H3,(H,24,28)(H,25,29,30)/t12-,16+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-[(1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpiperidine-1-carboxylate?
tert-butyl (3R,4R)-3-[(1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpiperidine-1-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[(1-cyclopropyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 99787984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).