ethyl 1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylate;methane;1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylic acid

C42H70N6O8 — CID 158951466

IUPACethyl 1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylate;methane;1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylic acid
SMILESC.C.CC(C)(C)OC(=O)Nc1cc(CCCN2CCC(C(=O)O)CC2)ccn1.CCOC(=O)C1CCN(CCCc2ccnc(NC(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C21H33N3O4.C19H29N3O4.2CH4/c1-5-27-19(25)17-9-13-24(14-10-17)12-6-7-16-8-11-22-18(15-16)23-20(26)28-21(2,3)4;1-19(2,3)26-18(25)21-16-13-14(6-9-20-16)5-4-10-22-11-7-15(8-12-22)17(23)24;;/h8,11,15,17H,5-7,9-10,12-14H2,1-4H3,(H,22,23,26);6,9,13,15H,4-5,7-8,10-12H2,1-3H3,(H,23,24)(H,20,21,25);2*1H4
InChIKeyJLMCRGFBGDIOLZ-UHFFFAOYSA-N
MW787.06 g/mol
LogP8.07
Rot. Bonds13

About ethyl 1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylate;methane;1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylic acid

ethyl 1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylate;methane;1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylic acid (PubChem CID 158951466) has the molecular formula C42H70N6O8 and a molecular weight of 787.06 g/mol. Its IUPAC name is ethyl 1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylate;methane;1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylate;methane;1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylic acid
PubChem CID158951466
Molecular FormulaC42H70N6O8
Molecular Weight787.06 g/mol
Exact Mass786.53
IUPAC Nameethyl 1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylate;methane;1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylic acid
SMILESC.C.CC(C)(C)OC(=O)Nc1cc(CCCN2CCC(C(=O)O)CC2)ccn1.CCOC(=O)C1CCN(CCCc2ccnc(NC(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C21H33N3O4.C19H29N3O4.2CH4/c1-5-27-19(25)17-9-13-24(14-10-17)12-6-7-16-8-11-22-18(15-16)23-20(26)28-21(2,3)4;1-19(2,3)26-18(25)21-16-13-14(6-9-20-16)5-4-10-22-11-7-15(8-12-22)17(23)24;;/h8,11,15,17H,5-7,9-10,12-14H2,1-4H3,(H,22,23,26);6,9,13,15H,4-5,7-8,10-12H2,1-3H3,(H,23,24)(H,20,21,25);2*1H4
InChIKeyJLMCRGFBGDIOLZ-UHFFFAOYSA-N
XLogP8.07
TPSA172.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.06
LogP ≤ 58.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylate;methane;1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylate;methane;1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylic acid?
The IUPAC name of ethyl 1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylate;methane;1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylic acid (CID 158951466) is ethyl 1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylate;methane;1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylic acid.
What is the SMILES notation for ethyl 1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylate;methane;1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylic acid?
The canonical SMILES for ethyl 1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylate;methane;1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylic acid is C.C.CC(C)(C)OC(=O)Nc1cc(CCCN2CCC(C(=O)O)CC2)ccn1.CCOC(=O)C1CCN(CCCc2ccnc(NC(=O)OC(C)(C)C)c2)CC1.
What is the InChIKey of ethyl 1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylate;methane;1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylic acid?
The InChIKey is JLMCRGFBGDIOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4.C19H29N3O4.2CH4/c1-5-27-19(25)17-9-13-24(14-10-17)12-6-7-16-8-11-22-18(15-16)23-20(26)28-21(2,3)4;1-19(2,3)26-18(25)21-16-13-14(6-9-20-16)5-4-10-22-11-7-15(8-12-22)17(23)24;;/h8,11,15,17H,5-7,9-10,12-14H2,1-4H3,(H,22,23,26);6,9,13,15H,4-5,7-8,10-12H2,1-3H3,(H,23,24)(H,20,21,25);2*1H4.
What are the key properties of ethyl 1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylate;methane;1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylic acid?
ethyl 1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylate;methane;1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylic acid has a molecular weight of 787.06 g/mol, XLogP of 8.07, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylate;methane;1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 158951466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).