tert-butyl 4-[5-[2-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C36H46N4O4 — CID 160622047

IUPACtert-butyl 4-[5-[2-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Cc2c(C)c(C3=CCN(C(=O)OC(C)(C)C)CC3)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C36H46N4O4/c1-25-32(24-33(41)37-31-23-26(18-21-43-5)22-30(31)27-12-8-6-9-13-27)40(29-14-10-7-11-15-29)38-34(25)28-16-19-39(20-17-28)35(42)44-36(2,3)4/h6-16,26,30-31H,17-24H2,1-5H3,(H,37,41)/t26-,30-,31+/m0/s1
InChIKeyRGVFSHDJLROJKS-HOSFBAFGSA-N
MW598.79 g/mol
LogP6.46
Rot. Bonds9

About tert-butyl 4-[5-[2-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-[2-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 160622047) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID160622047
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Nametert-butyl 4-[5-[2-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Cc2c(C)c(C3=CCN(C(=O)OC(C)(C)C)CC3)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C36H46N4O4/c1-25-32(24-33(41)37-31-23-26(18-21-43-5)22-30(31)27-12-8-6-9-13-27)40(29-14-10-7-11-15-29)38-34(25)28-16-19-39(20-17-28)35(42)44-36(2,3)4/h6-16,26,30-31H,17-24H2,1-5H3,(H,37,41)/t26-,30-,31+/m0/s1
InChIKeyRGVFSHDJLROJKS-HOSFBAFGSA-N
XLogP6.46
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[5-[2-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135226238
4-[5-[[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid
CID 130355253
tert-butyl 4-[4-methyl-1-(2-methylphenyl)-5-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177339494
tert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177339572
N-hydroxy-5-[5-[3-[(1S,2R,4R)-4-(2-methoxyethyl)-2-phenylcyclopentyl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-1-methyl-2-oxopyridine-3-carboxamide
CID 159602047
tert-butyl 4-quinazolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130378056
1-[3-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]urea
CID 137495294
1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355286
tert-butyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86719116
N-[(3S,4R)-1-(2-methoxyethyl)-4-(3-phenylphenyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
CID 147346876
tert-butyl 4-[4-[(1R,2R,3R)-2-methoxycarbonyl-3-phenylcyclopropyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86721155
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]quinazoline-7-carboxylic acid
CID 139469222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[2-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 160622047) is tert-butyl 4-[5-[2-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COCC[C@@H]1C[C@@H](NC(=O)Cc2c(C)c(C3=CCN(C(=O)OC(C)(C)C)CC3)nn2-c2ccccc2)[C@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl 4-[5-[2-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RGVFSHDJLROJKS-HOSFBAFGSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-25-32(24-33(41)37-31-23-26(18-21-43-5)22-30(31)27-12-8-6-9-13-27)40(29-14-10-7-11-15-29)38-34(25)28-16-19-39(20-17-28)35(42)44-36(2,3)4/h6-16,26,30-31H,17-24H2,1-5H3,(H,37,41)/t26-,30-,31+/m0/s1.
What are the key properties of tert-butyl 4-[5-[2-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-[2-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 598.79 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-[[(1R,2S,4S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]amino]-2-oxoethyl]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 160622047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).