3-(4,4-dimethylpiperidin-1-yl)aniline;9H-fluoren-9-ylmethyl 4-[[3-(4,4-dimethylpiperidin-1-yl)phenyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate

C62H70N6O5 — CID 162151238

IUPAC3-(4,4-dimethylpiperidin-1-yl)aniline;9H-fluoren-9-ylmethyl 4-[[3-(4,4-dimethylpiperidin-1-yl)phenyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCC1(C)CCN(c2cccc(N)c2)CC1.CC1(C)CCN(c2cccc(NC(=O)C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)c2)CC1
InChIInChI=1S/C49H50N4O5.C13H20N2/c1-48(2)22-26-52(27-23-48)34-13-11-12-33(30-34)50-45(54)49(51-46(55)57-31-43-39-18-7-3-14-35(39)36-15-4-8-19-40(36)43)24-28-53(29-25-49)47(56)58-32-44-41-20-9-5-16-37(41)38-17-6-10-21-42(38)44;1-13(2)6-8-15(9-7-13)12-5-3-4-11(14)10-12/h3-21,30,43-44H,22-29,31-32H2,1-2H3,(H,50,54)(H,51,55);3-5,10H,6-9,14H2,1-2H3
InChIKeyZLFVPCNJYONZII-UHFFFAOYSA-N
MW979.28 g/mol
LogP12.47
Rot. Bonds9

About 3-(4,4-dimethylpiperidin-1-yl)aniline;9H-fluoren-9-ylmethyl 4-[[3-(4,4-dimethylpiperidin-1-yl)phenyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate

3-(4,4-dimethylpiperidin-1-yl)aniline;9H-fluoren-9-ylmethyl 4-[[3-(4,4-dimethylpiperidin-1-yl)phenyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate (PubChem CID 162151238) has the molecular formula C62H70N6O5 and a molecular weight of 979.28 g/mol. Its IUPAC name is 3-(4,4-dimethylpiperidin-1-yl)aniline;9H-fluoren-9-ylmethyl 4-[[3-(4,4-dimethylpiperidin-1-yl)phenyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Name3-(4,4-dimethylpiperidin-1-yl)aniline;9H-fluoren-9-ylmethyl 4-[[3-(4,4-dimethylpiperidin-1-yl)phenyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate
PubChem CID162151238
Molecular FormulaC62H70N6O5
Molecular Weight979.28 g/mol
Exact Mass978.54
IUPAC Name3-(4,4-dimethylpiperidin-1-yl)aniline;9H-fluoren-9-ylmethyl 4-[[3-(4,4-dimethylpiperidin-1-yl)phenyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCC1(C)CCN(c2cccc(N)c2)CC1.CC1(C)CCN(c2cccc(NC(=O)C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)c2)CC1
InChIInChI=1S/C49H50N4O5.C13H20N2/c1-48(2)22-26-52(27-23-48)34-13-11-12-33(30-34)50-45(54)49(51-46(55)57-31-43-39-18-7-3-14-35(39)36-15-4-8-19-40(36)43)24-28-53(29-25-49)47(56)58-32-44-41-20-9-5-16-37(41)38-17-6-10-21-42(38)44;1-13(2)6-8-15(9-7-13)12-5-3-4-11(14)10-12/h3-21,30,43-44H,22-29,31-32H2,1-2H3,(H,50,54)(H,51,55);3-5,10H,6-9,14H2,1-2H3
InChIKeyZLFVPCNJYONZII-UHFFFAOYSA-N
XLogP12.47
TPSA129.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.28
LogP ≤ 512.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(4,4-dimethylpiperidin-1-yl)aniline;9H-fluoren-9-ylmethyl 4-[[3-(4,4-dimethylpiperidin-1-yl)phenyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate with MolForge

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Related Compounds

1-(4-chlorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-4-carboxylic acid
CID 22145281
tert-butyl 4-[(2-chloro-3-methylphenyl)carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate
CID 134308127
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-methylphenyl)piperidine-4-carboxylic acid
CID 23573630
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,1-dioxothiane-4-carboxylic acid
CID 1268237
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
CID 172915787
ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1-methylindole-2-carboxylate;4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 159616065
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylcyclobutane-1-carboxylic acid
CID 103563616
4-cyclopropyl-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 167725398
4-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 165179277
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 146109638
3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167718744
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(4-methylphenyl)-diphenylmethyl]piperidine-4-carboxylic acid
CID 154730082

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpiperidin-1-yl)aniline;9H-fluoren-9-ylmethyl 4-[[3-(4,4-dimethylpiperidin-1-yl)phenyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate?
The IUPAC name of 3-(4,4-dimethylpiperidin-1-yl)aniline;9H-fluoren-9-ylmethyl 4-[[3-(4,4-dimethylpiperidin-1-yl)phenyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate (CID 162151238) is 3-(4,4-dimethylpiperidin-1-yl)aniline;9H-fluoren-9-ylmethyl 4-[[3-(4,4-dimethylpiperidin-1-yl)phenyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for 3-(4,4-dimethylpiperidin-1-yl)aniline;9H-fluoren-9-ylmethyl 4-[[3-(4,4-dimethylpiperidin-1-yl)phenyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate?
The canonical SMILES for 3-(4,4-dimethylpiperidin-1-yl)aniline;9H-fluoren-9-ylmethyl 4-[[3-(4,4-dimethylpiperidin-1-yl)phenyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate is CC1(C)CCN(c2cccc(N)c2)CC1.CC1(C)CCN(c2cccc(NC(=O)C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)c2)CC1.
What is the InChIKey of 3-(4,4-dimethylpiperidin-1-yl)aniline;9H-fluoren-9-ylmethyl 4-[[3-(4,4-dimethylpiperidin-1-yl)phenyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate?
The InChIKey is ZLFVPCNJYONZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N4O5.C13H20N2/c1-48(2)22-26-52(27-23-48)34-13-11-12-33(30-34)50-45(54)49(51-46(55)57-31-43-39-18-7-3-14-35(39)36-15-4-8-19-40(36)43)24-28-53(29-25-49)47(56)58-32-44-41-20-9-5-16-37(41)38-17-6-10-21-42(38)44;1-13(2)6-8-15(9-7-13)12-5-3-4-11(14)10-12/h3-21,30,43-44H,22-29,31-32H2,1-2H3,(H,50,54)(H,51,55);3-5,10H,6-9,14H2,1-2H3.
What are the key properties of 3-(4,4-dimethylpiperidin-1-yl)aniline;9H-fluoren-9-ylmethyl 4-[[3-(4,4-dimethylpiperidin-1-yl)phenyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate?
3-(4,4-dimethylpiperidin-1-yl)aniline;9H-fluoren-9-ylmethyl 4-[[3-(4,4-dimethylpiperidin-1-yl)phenyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate has a molecular weight of 979.28 g/mol, XLogP of 12.47, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpiperidin-1-yl)aniline;9H-fluoren-9-ylmethyl 4-[[3-(4,4-dimethylpiperidin-1-yl)phenyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 162151238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).