diethyl 4-[2-(3-methoxypropoxy)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C37H55N3O9 — CID 90760197

IUPACdiethyl 4-[2-(3-methoxypropoxy)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccc(C(=O)N(C(C)C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1OCCCOC
InChIInChI=1S/C37H55N3O9/c1-11-46-34(42)30-24(5)38-25(6)31(35(43)47-12-2)32(30)28-17-16-26(21-29(28)48-20-14-19-45-10)33(41)40(23(3)4)27-15-13-18-39(22-27)36(44)49-37(7,8)9/h16-17,21,23,27,30,32H,11-15,18-20,22H2,1-10H3/t27-,30?,32?/m1/s1
InChIKeyPLVYKWXNIVYSPK-BNQSOOPWSA-N
MW685.86 g/mol
LogP5.93
Rot. Bonds13

About diethyl 4-[2-(3-methoxypropoxy)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-[2-(3-methoxypropoxy)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 90760197) has the molecular formula C37H55N3O9 and a molecular weight of 685.86 g/mol. Its IUPAC name is diethyl 4-[2-(3-methoxypropoxy)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[2-(3-methoxypropoxy)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID90760197
Molecular FormulaC37H55N3O9
Molecular Weight685.86 g/mol
Exact Mass685.39
IUPAC Namediethyl 4-[2-(3-methoxypropoxy)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccc(C(=O)N(C(C)C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1OCCCOC
InChIInChI=1S/C37H55N3O9/c1-11-46-34(42)30-24(5)38-25(6)31(35(43)47-12-2)32(30)28-17-16-26(21-29(28)48-20-14-19-45-10)33(41)40(23(3)4)27-15-13-18-39(22-27)36(44)49-37(7,8)9/h16-17,21,23,27,30,32H,11-15,18-20,22H2,1-10H3/t27-,30?,32?/m1/s1
InChIKeyPLVYKWXNIVYSPK-BNQSOOPWSA-N
XLogP5.93
TPSA133.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.86
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze diethyl 4-[2-(3-methoxypropoxy)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143729534
tert-butyl (3R)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143729662
tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-4-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 59223963
tert-butyl (3R)-3-[[4-cyclohexyloxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-hydroxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 159393576
tert-butyl (3R)-3-[[1-(4-methoxybutyl)-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 67331374
3,5-bis(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide;tert-butyl (3R)-3-[[3,5-bis(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;hydrochloride
CID 158286555
tert-butyl (3R)-3-[[4-hydroxy-5-(3-methoxypropoxy)-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 70954315
tert-butyl (3R)-3-[(3-hydroxy-4-methoxybenzoyl)-propan-2-ylamino]piperidine-1-carboxylate
CID 59223824
tert-butyl (3R)-3-[[3-hydroxy-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-5-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 158834111
tert-butyl (3R)-3-[[4-(4-methoxybutyl)-3-oxospiro[1,4-benzoxazine-2,4'-oxane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 91542642
tert-butyl 3-[[4-[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenyl]-2-ethyl-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143814258
tert-butyl (2R,5R)-2-[2-[cyclopropyl-[2-(3-ethoxycarbonylphenyl)acetyl]amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;3-[2-[cyclopropyl-[2-[(2R,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]amino]-2-oxoethyl]benzoic acid
CID 160626966

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[2-(3-methoxypropoxy)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[2-(3-methoxypropoxy)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 90760197) is diethyl 4-[2-(3-methoxypropoxy)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[2-(3-methoxypropoxy)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[2-(3-methoxypropoxy)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccc(C(=O)N(C(C)C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1OCCCOC.
What is the InChIKey of diethyl 4-[2-(3-methoxypropoxy)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is PLVYKWXNIVYSPK-BNQSOOPWSA-N. The full InChI is InChI=1S/C37H55N3O9/c1-11-46-34(42)30-24(5)38-25(6)31(35(43)47-12-2)32(30)28-17-16-26(21-29(28)48-20-14-19-45-10)33(41)40(23(3)4)27-15-13-18-39(22-27)36(44)49-37(7,8)9/h16-17,21,23,27,30,32H,11-15,18-20,22H2,1-10H3/t27-,30?,32?/m1/s1.
What are the key properties of diethyl 4-[2-(3-methoxypropoxy)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[2-(3-methoxypropoxy)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 685.86 g/mol, XLogP of 5.93, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[2-(3-methoxypropoxy)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 90760197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).