benzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C31H45N5O5 — CID 90463262

IUPACbenzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn([C@H]2CCCCO2)nc1C1=CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C31H45N5O5/c1-31(2,3)41-29(37)34(5)19-18-33(4)21-26-22-36(27-13-9-10-20-39-27)32-28(26)25-14-16-35(17-15-25)30(38)40-23-24-11-7-6-8-12-24/h6-8,11-12,14,22,27H,9-10,13,15-21,23H2,1-5H3/t27-/m1/s1
InChIKeyZKFBBQHBTICRJG-HHHXNRCGSA-N
MW567.73 g/mol
LogP5.31
Rot. Bonds9

About benzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90463262) has the molecular formula C31H45N5O5 and a molecular weight of 567.73 g/mol. Its IUPAC name is benzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90463262
Molecular FormulaC31H45N5O5
Molecular Weight567.73 g/mol
Exact Mass567.34
IUPAC Namebenzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1cn([C@H]2CCCCO2)nc1C1=CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C31H45N5O5/c1-31(2,3)41-29(37)34(5)19-18-33(4)21-26-22-36(27-13-9-10-20-39-27)32-28(26)25-14-16-35(17-15-25)30(38)40-23-24-11-7-6-8-12-24/h6-8,11-12,14,22,27H,9-10,13,15-21,23H2,1-5H3/t27-/m1/s1
InChIKeyZKFBBQHBTICRJG-HHHXNRCGSA-N
XLogP5.31
TPSA89.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-methyl-N-[2-[methyl-[[3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate
CID 131985904
tert-butyl N-[2-[[3-[10-(3-methoxypropoxy)spiro[4.5]dec-6-en-7-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
CID 118971552
benzyl 4-[5-(3-hydroxypropyl)-3-methyl-1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171506329
sodium 3-ethyl-2,2-dimethyl-5-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohexane-1-carboxylate
CID 118963116
methyl 5-[ethyl(methyl)carbamoyl]-6,6-dimethyl-3-[4-[[methyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 131985935
tert-butyl 8-[5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 163401141
tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58940751
2-[[3-(4-hydroxycyclohexyl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
CID 175785132
benzyl 4-(3-fluoro-5-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163734698
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 155090457

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90463262) is benzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn([C@H]2CCCCO2)nc1C1=CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZKFBBQHBTICRJG-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H45N5O5/c1-31(2,3)41-29(37)34(5)19-18-33(4)21-26-22-36(27-13-9-10-20-39-27)32-28(26)25-14-16-35(17-15-25)30(38)40-23-24-11-7-6-8-12-24/h6-8,11-12,14,22,27H,9-10,13,15-21,23H2,1-5H3/t27-/m1/s1.
What are the key properties of benzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 567.73 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-[(2R)-oxan-2-yl]pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90463262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).