tert-butyl 4-[4-[[5-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C35H42N8O4 — CID 176816699

IUPACtert-butyl 4-[4-[[5-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCc1cc2ncc(CN3CC=C(c4ccc(C(=O)Nc5cnn(C6CCN(C(=O)OC(C)(C)C)CC6)c5)nc4)CC3)cc2[nH]c1=O
InChIInChI=1S/C35H42N8O4/c1-5-24-17-30-31(40-32(24)44)16-23(18-36-30)21-41-12-8-25(9-13-41)26-6-7-29(37-19-26)33(45)39-27-20-38-43(22-27)28-10-14-42(15-11-28)34(46)47-35(2,3)4/h6-8,16-20,22,28H,5,9-15,21H2,1-4H3,(H,39,45)(H,40,44)
InChIKeyVALXQWOGRHVDCW-UHFFFAOYSA-N
MW638.77 g/mol
LogP5.19
Rot. Bonds7

About tert-butyl 4-[4-[[5-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[5-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 176816699) has the molecular formula C35H42N8O4 and a molecular weight of 638.77 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID176816699
Molecular FormulaC35H42N8O4
Molecular Weight638.77 g/mol
Exact Mass638.33
IUPAC Nametert-butyl 4-[4-[[5-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCc1cc2ncc(CN3CC=C(c4ccc(C(=O)Nc5cnn(C6CCN(C(=O)OC(C)(C)C)CC6)c5)nc4)CC3)cc2[nH]c1=O
InChIInChI=1S/C35H42N8O4/c1-5-24-17-30-31(40-32(24)44)16-23(18-36-30)21-41-12-8-25(9-13-41)26-6-7-29(37-19-26)33(45)39-27-20-38-43(22-27)28-10-14-42(15-11-28)34(46)47-35(2,3)4/h6-8,16-20,22,28H,5,9-15,21H2,1-4H3,(H,39,45)(H,40,44)
InChIKeyVALXQWOGRHVDCW-UHFFFAOYSA-N
XLogP5.19
TPSA138.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[[5-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-2,5-dihydropyrrol-3-yl]-N-methylpyridine-2-carboxamide
CID 171487947
5-[1-[(7-cyclopropyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[2-(2,2-difluorocyclopropyl)oxyethyl]pyridine-2-carboxamide
CID 172524795
5-[1-[(7-cyclopropyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-[(1S,2R)-2-fluorocyclopropyl]pyridine-2-carboxamide
CID 172524842
3-ethyl-7-[[4-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-1,5-naphthyridin-2-one
CID 169228402
3-ethyl-7-[[4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-1,5-naphthyridin-2-one
CID 169090900
tert-butyl 4-[4-(propylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 107253321
5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 155586901
5-[1-[(3-chloro-9-methyl-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N-methylpyridine-2-carboxamide
CID 171776784
tert-butyl 4-[4-(cyclopropylmethylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104587606
tert-butyl 4-[4-(propan-2-ylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104584235
tert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 58532272
5-[5-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide
CID 170056342

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 176816699) is tert-butyl 4-[4-[[5-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate is CCc1cc2ncc(CN3CC=C(c4ccc(C(=O)Nc5cnn(C6CCN(C(=O)OC(C)(C)C)CC6)c5)nc4)CC3)cc2[nH]c1=O.
What is the InChIKey of tert-butyl 4-[4-[[5-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is VALXQWOGRHVDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N8O4/c1-5-24-17-30-31(40-32(24)44)16-23(18-36-30)21-41-12-8-25(9-13-41)26-6-7-29(37-19-26)33(45)39-27-20-38-43(22-27)28-10-14-42(15-11-28)34(46)47-35(2,3)4/h6-8,16-20,22,28H,5,9-15,21H2,1-4H3,(H,39,45)(H,40,44).
What are the key properties of tert-butyl 4-[4-[[5-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[5-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 638.77 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 176816699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).