tert-butyl (3R)-3-[[1-(3-methoxypropyl)indol-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate;1-(3-methoxypropyl)indol-6-amine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carboxylic acid

C70H84N6O9 — CID 158694830

IUPACtert-butyl (3R)-3-[[1-(3-methoxypropyl)indol-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate;1-(3-methoxypropyl)indol-6-amine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(-c3ccccc3)c2)[C@@H](C(=O)O)C1.COCCCn1ccc2ccc(N)cc21.COCCCn1ccc2ccc(NC(=O)[C@H]3CN(C(=O)OC(C)(C)C)CCC3c3cccc(-c4ccccc4)c3)cc21
InChIInChI=1S/C35H41N3O4.C23H27NO4.C12H16N2O/c1-35(2,3)42-34(40)38-20-17-30(28-13-8-12-27(22-28)25-10-6-5-7-11-25)31(24-38)33(39)36-29-15-14-26-16-19-37(32(26)23-29)18-9-21-41-4;1-23(2,3)28-22(27)24-13-12-19(20(15-24)21(25)26)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-15-8-2-6-14-7-5-10-3-4-11(13)9-12(10)14/h5-8,10-16,19,22-23,30-31H,9,17-18,20-21,24H2,1-4H3,(H,36,39);4-11,14,19-20H,12-13,15H2,1-3H3,(H,25,26);3-5,7,9H,2,6,8,13H2,1H3/t30?,31-;19?,20-;/m00./s1
InChIKeyIGUQGBXCIVJOSA-IJJADPJHSA-N
MW1153.47 g/mol
LogP14.36
Rot. Bonds15

About tert-butyl (3R)-3-[[1-(3-methoxypropyl)indol-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate;1-(3-methoxypropyl)indol-6-amine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carboxylic acid

tert-butyl (3R)-3-[[1-(3-methoxypropyl)indol-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate;1-(3-methoxypropyl)indol-6-amine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carboxylic acid (PubChem CID 158694830) has the molecular formula C70H84N6O9 and a molecular weight of 1153.47 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-(3-methoxypropyl)indol-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate;1-(3-methoxypropyl)indol-6-amine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[1-(3-methoxypropyl)indol-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate;1-(3-methoxypropyl)indol-6-amine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carboxylic acid
PubChem CID158694830
Molecular FormulaC70H84N6O9
Molecular Weight1153.47 g/mol
Exact Mass1152.63
IUPAC Nametert-butyl (3R)-3-[[1-(3-methoxypropyl)indol-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate;1-(3-methoxypropyl)indol-6-amine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(-c3ccccc3)c2)[C@@H](C(=O)O)C1.COCCCn1ccc2ccc(N)cc21.COCCCn1ccc2ccc(NC(=O)[C@H]3CN(C(=O)OC(C)(C)C)CCC3c3cccc(-c4ccccc4)c3)cc21
InChIInChI=1S/C35H41N3O4.C23H27NO4.C12H16N2O/c1-35(2,3)42-34(40)38-20-17-30(28-13-8-12-27(22-28)25-10-6-5-7-11-25)31(24-38)33(39)36-29-15-14-26-16-19-37(32(26)23-29)18-9-21-41-4;1-23(2,3)28-22(27)24-13-12-19(20(15-24)21(25)26)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-15-8-2-6-14-7-5-10-3-4-11(13)9-12(10)14/h5-8,10-16,19,22-23,30-31H,9,17-18,20-21,24H2,1-4H3,(H,36,39);4-11,14,19-20H,12-13,15H2,1-3H3,(H,25,26);3-5,7,9H,2,6,8,13H2,1H3/t30?,31-;19?,20-;/m00./s1
InChIKeyIGUQGBXCIVJOSA-IJJADPJHSA-N
XLogP14.36
TPSA179.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.47
LogP ≤ 514.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-(3-methoxypropyl)indol-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate;1-(3-methoxypropyl)indol-6-amine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carboxylic acid?
The IUPAC name of tert-butyl (3R)-3-[[1-(3-methoxypropyl)indol-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate;1-(3-methoxypropyl)indol-6-amine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carboxylic acid (CID 158694830) is tert-butyl (3R)-3-[[1-(3-methoxypropyl)indol-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate;1-(3-methoxypropyl)indol-6-amine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for tert-butyl (3R)-3-[[1-(3-methoxypropyl)indol-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate;1-(3-methoxypropyl)indol-6-amine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carboxylic acid?
The canonical SMILES for tert-butyl (3R)-3-[[1-(3-methoxypropyl)indol-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate;1-(3-methoxypropyl)indol-6-amine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(c2cccc(-c3ccccc3)c2)[C@@H](C(=O)O)C1.COCCCn1ccc2ccc(N)cc21.COCCCn1ccc2ccc(NC(=O)[C@H]3CN(C(=O)OC(C)(C)C)CCC3c3cccc(-c4ccccc4)c3)cc21.
What is the InChIKey of tert-butyl (3R)-3-[[1-(3-methoxypropyl)indol-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate;1-(3-methoxypropyl)indol-6-amine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carboxylic acid?
The InChIKey is IGUQGBXCIVJOSA-IJJADPJHSA-N. The full InChI is InChI=1S/C35H41N3O4.C23H27NO4.C12H16N2O/c1-35(2,3)42-34(40)38-20-17-30(28-13-8-12-27(22-28)25-10-6-5-7-11-25)31(24-38)33(39)36-29-15-14-26-16-19-37(32(26)23-29)18-9-21-41-4;1-23(2,3)28-22(27)24-13-12-19(20(15-24)21(25)26)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-15-8-2-6-14-7-5-10-3-4-11(13)9-12(10)14/h5-8,10-16,19,22-23,30-31H,9,17-18,20-21,24H2,1-4H3,(H,36,39);4-11,14,19-20H,12-13,15H2,1-3H3,(H,25,26);3-5,7,9H,2,6,8,13H2,1H3/t30?,31-;19?,20-;/m00./s1.
What are the key properties of tert-butyl (3R)-3-[[1-(3-methoxypropyl)indol-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate;1-(3-methoxypropyl)indol-6-amine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carboxylic acid?
tert-butyl (3R)-3-[[1-(3-methoxypropyl)indol-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate;1-(3-methoxypropyl)indol-6-amine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carboxylic acid has a molecular weight of 1153.47 g/mol, XLogP of 14.36, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[1-(3-methoxypropyl)indol-6-yl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate;1-(3-methoxypropyl)indol-6-amine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 158694830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).