1-O-tert-butyl 4-O-(1,7-dipyridin-3-ylheptan-4-yl) piperidine-1,4-dicarboxylate;1-(1,2-dihydropyridin-5-yl)-7-pyridin-3-ylheptan-4-ol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C56H82N6O9 — CID 162170032

IUPAC1-O-tert-butyl 4-O-(1,7-dipyridin-3-ylheptan-4-yl) piperidine-1,4-dicarboxylate;1-(1,2-dihydropyridin-5-yl)-7-pyridin-3-ylheptan-4-ol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CC(C)(C)OC(=O)N1CCC(C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)CC1.OC(CCCC1=CNCC=C1)CCCc1cccnc1
InChIInChI=1S/C28H39N3O4.C17H24N2O.C11H19NO4/c1-28(2,3)35-27(33)31-18-14-24(15-19-31)26(32)34-25(12-4-8-22-10-6-16-29-20-22)13-5-9-23-11-7-17-30-21-23;20-17(9-1-5-15-7-3-11-18-13-15)10-2-6-16-8-4-12-19-14-16;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h6-7,10-11,16-17,20-21,24-25H,4-5,8-9,12-15,18-19H2,1-3H3;3-4,7-8,11,13-14,17,19-20H,1-2,5-6,9-10,12H2;8H,4-7H2,1-3H3,(H,13,14)
InChIKeyZNQYNDQCTJFDML-UHFFFAOYSA-N
MW983.30 g/mol
LogP10.08
Rot. Bonds19

About 1-O-tert-butyl 4-O-(1,7-dipyridin-3-ylheptan-4-yl) piperidine-1,4-dicarboxylate;1-(1,2-dihydropyridin-5-yl)-7-pyridin-3-ylheptan-4-ol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

1-O-tert-butyl 4-O-(1,7-dipyridin-3-ylheptan-4-yl) piperidine-1,4-dicarboxylate;1-(1,2-dihydropyridin-5-yl)-7-pyridin-3-ylheptan-4-ol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 162170032) has the molecular formula C56H82N6O9 and a molecular weight of 983.30 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(1,7-dipyridin-3-ylheptan-4-yl) piperidine-1,4-dicarboxylate;1-(1,2-dihydropyridin-5-yl)-7-pyridin-3-ylheptan-4-ol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(1,7-dipyridin-3-ylheptan-4-yl) piperidine-1,4-dicarboxylate;1-(1,2-dihydropyridin-5-yl)-7-pyridin-3-ylheptan-4-ol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID162170032
Molecular FormulaC56H82N6O9
Molecular Weight983.30 g/mol
Exact Mass982.61
IUPAC Name1-O-tert-butyl 4-O-(1,7-dipyridin-3-ylheptan-4-yl) piperidine-1,4-dicarboxylate;1-(1,2-dihydropyridin-5-yl)-7-pyridin-3-ylheptan-4-ol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CC(C)(C)OC(=O)N1CCC(C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)CC1.OC(CCCC1=CNCC=C1)CCCc1cccnc1
InChIInChI=1S/C28H39N3O4.C17H24N2O.C11H19NO4/c1-28(2,3)35-27(33)31-18-14-24(15-19-31)26(32)34-25(12-4-8-22-10-6-16-29-20-22)13-5-9-23-11-7-17-30-21-23;20-17(9-1-5-15-7-3-11-18-13-15)10-2-6-16-8-4-12-19-14-16;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h6-7,10-11,16-17,20-21,24-25H,4-5,8-9,12-15,18-19H2,1-3H3;3-4,7-8,11,13-14,17,19-20H,1-2,5-6,9-10,12H2;8H,4-7H2,1-3H3,(H,13,14)
InChIKeyZNQYNDQCTJFDML-UHFFFAOYSA-N
XLogP10.08
TPSA193.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.30
LogP ≤ 510.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 4-O-(1,7-dipyridin-3-ylheptan-4-yl) piperidine-1,4-dicarboxylate;1-(1,2-dihydropyridin-5-yl)-7-pyridin-3-ylheptan-4-ol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[[1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 18727502
tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
CID 107092081
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
tert-butyl (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647429
tert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate
CID 91569312
tert-butyl 4-(1,7-diphenylheptan-4-ylcarbamoyl)piperidine-1-carboxylate;1,7-diphenylheptan-4-amine;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 161413603
tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049
tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629688
tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate
CID 96516606
tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
CID 97172197
tert-butyl 1-pyridin-3-ylpiperidine-4-carboxylate
CID 21334263
tert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate
CID 139893835

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-(1,7-dipyridin-3-ylheptan-4-yl) piperidine-1,4-dicarboxylate;1-(1,2-dihydropyridin-5-yl)-7-pyridin-3-ylheptan-4-ol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-O-tert-butyl 4-O-(1,7-dipyridin-3-ylheptan-4-yl) piperidine-1,4-dicarboxylate;1-(1,2-dihydropyridin-5-yl)-7-pyridin-3-ylheptan-4-ol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 162170032) is 1-O-tert-butyl 4-O-(1,7-dipyridin-3-ylheptan-4-yl) piperidine-1,4-dicarboxylate;1-(1,2-dihydropyridin-5-yl)-7-pyridin-3-ylheptan-4-ol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-O-tert-butyl 4-O-(1,7-dipyridin-3-ylheptan-4-yl) piperidine-1,4-dicarboxylate;1-(1,2-dihydropyridin-5-yl)-7-pyridin-3-ylheptan-4-ol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-O-tert-butyl 4-O-(1,7-dipyridin-3-ylheptan-4-yl) piperidine-1,4-dicarboxylate;1-(1,2-dihydropyridin-5-yl)-7-pyridin-3-ylheptan-4-ol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CC(C)(C)OC(=O)N1CCC(C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)CC1.OC(CCCC1=CNCC=C1)CCCc1cccnc1.
What is the InChIKey of 1-O-tert-butyl 4-O-(1,7-dipyridin-3-ylheptan-4-yl) piperidine-1,4-dicarboxylate;1-(1,2-dihydropyridin-5-yl)-7-pyridin-3-ylheptan-4-ol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is ZNQYNDQCTJFDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4.C17H24N2O.C11H19NO4/c1-28(2,3)35-27(33)31-18-14-24(15-19-31)26(32)34-25(12-4-8-22-10-6-16-29-20-22)13-5-9-23-11-7-17-30-21-23;20-17(9-1-5-15-7-3-11-18-13-15)10-2-6-16-8-4-12-19-14-16;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h6-7,10-11,16-17,20-21,24-25H,4-5,8-9,12-15,18-19H2,1-3H3;3-4,7-8,11,13-14,17,19-20H,1-2,5-6,9-10,12H2;8H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 1-O-tert-butyl 4-O-(1,7-dipyridin-3-ylheptan-4-yl) piperidine-1,4-dicarboxylate;1-(1,2-dihydropyridin-5-yl)-7-pyridin-3-ylheptan-4-ol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
1-O-tert-butyl 4-O-(1,7-dipyridin-3-ylheptan-4-yl) piperidine-1,4-dicarboxylate;1-(1,2-dihydropyridin-5-yl)-7-pyridin-3-ylheptan-4-ol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 983.30 g/mol, XLogP of 10.08, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-(1,7-dipyridin-3-ylheptan-4-yl) piperidine-1,4-dicarboxylate;1-(1,2-dihydropyridin-5-yl)-7-pyridin-3-ylheptan-4-ol;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 162170032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).