N-ethyl-3,4-dimethyl-5-(3-piperidin-4-yl-2H-indazol-6-yl)benzamide;N-ethyl-4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-2H-indazol-3-yl]piperidine-1-carboxamide;isocyanatoethane

C52H66N10O4 — CID 161058074

IUPACN-ethyl-3,4-dimethyl-5-(3-piperidin-4-yl-2H-indazol-6-yl)benzamide;N-ethyl-4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-2H-indazol-3-yl]piperidine-1-carboxamide;isocyanatoethane
SMILESCCN=C=O.CCNC(=O)c1cc(C)c(C)c(-c2ccc3c(C4CCN(C(=O)NCC)CC4)[nH]nc3c2)c1.CCNC(=O)c1cc(C)c(C)c(-c2ccc3c(C4CCNCC4)[nH]nc3c2)c1
InChIInChI=1S/C26H33N5O2.C23H28N4O.C3H5NO/c1-5-27-25(32)20-13-16(3)17(4)22(14-20)19-7-8-21-23(15-19)29-30-24(21)18-9-11-31(12-10-18)26(33)28-6-2;1-4-25-23(28)18-11-14(2)15(3)20(12-18)17-5-6-19-21(13-17)26-27-22(19)16-7-9-24-10-8-16;1-2-4-3-5/h7-8,13-15,18H,5-6,9-12H2,1-4H3,(H,27,32)(H,28,33)(H,29,30);5-6,11-13,16,24H,4,7-10H2,1-3H3,(H,25,28)(H,26,27);2H2,1H3
InChIKeyUDADCHLJWIQLNM-UHFFFAOYSA-N
MW895.17 g/mol
LogP8.91
Rot. Bonds10

About N-ethyl-3,4-dimethyl-5-(3-piperidin-4-yl-2H-indazol-6-yl)benzamide;N-ethyl-4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-2H-indazol-3-yl]piperidine-1-carboxamide;isocyanatoethane

N-ethyl-3,4-dimethyl-5-(3-piperidin-4-yl-2H-indazol-6-yl)benzamide;N-ethyl-4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-2H-indazol-3-yl]piperidine-1-carboxamide;isocyanatoethane (PubChem CID 161058074) has the molecular formula C52H66N10O4 and a molecular weight of 895.17 g/mol. Its IUPAC name is N-ethyl-3,4-dimethyl-5-(3-piperidin-4-yl-2H-indazol-6-yl)benzamide;N-ethyl-4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-2H-indazol-3-yl]piperidine-1-carboxamide;isocyanatoethane.

Molecular Properties

Compound NameN-ethyl-3,4-dimethyl-5-(3-piperidin-4-yl-2H-indazol-6-yl)benzamide;N-ethyl-4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-2H-indazol-3-yl]piperidine-1-carboxamide;isocyanatoethane
PubChem CID161058074
Molecular FormulaC52H66N10O4
Molecular Weight895.17 g/mol
Exact Mass894.53
IUPAC NameN-ethyl-3,4-dimethyl-5-(3-piperidin-4-yl-2H-indazol-6-yl)benzamide;N-ethyl-4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-2H-indazol-3-yl]piperidine-1-carboxamide;isocyanatoethane
SMILESCCN=C=O.CCNC(=O)c1cc(C)c(C)c(-c2ccc3c(C4CCN(C(=O)NCC)CC4)[nH]nc3c2)c1.CCNC(=O)c1cc(C)c(C)c(-c2ccc3c(C4CCNCC4)[nH]nc3c2)c1
InChIInChI=1S/C26H33N5O2.C23H28N4O.C3H5NO/c1-5-27-25(32)20-13-16(3)17(4)22(14-20)19-7-8-21-23(15-19)29-30-24(21)18-9-11-31(12-10-18)26(33)28-6-2;1-4-25-23(28)18-11-14(2)15(3)20(12-18)17-5-6-19-21(13-17)26-27-22(19)16-7-9-24-10-8-16;1-2-4-3-5/h7-8,13-15,18H,5-6,9-12H2,1-4H3,(H,27,32)(H,28,33)(H,29,30);5-6,11-13,16,24H,4,7-10H2,1-3H3,(H,25,28)(H,26,27);2H2,1H3
InChIKeyUDADCHLJWIQLNM-UHFFFAOYSA-N
XLogP8.91
TPSA189.36 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.17
LogP ≤ 58.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,4-dimethyl-5-(3-piperidin-4-yl-2H-indazol-6-yl)benzamide;N-ethyl-4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-2H-indazol-3-yl]piperidine-1-carboxamide;isocyanatoethane?
The IUPAC name of N-ethyl-3,4-dimethyl-5-(3-piperidin-4-yl-2H-indazol-6-yl)benzamide;N-ethyl-4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-2H-indazol-3-yl]piperidine-1-carboxamide;isocyanatoethane (CID 161058074) is N-ethyl-3,4-dimethyl-5-(3-piperidin-4-yl-2H-indazol-6-yl)benzamide;N-ethyl-4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-2H-indazol-3-yl]piperidine-1-carboxamide;isocyanatoethane.
What is the SMILES notation for N-ethyl-3,4-dimethyl-5-(3-piperidin-4-yl-2H-indazol-6-yl)benzamide;N-ethyl-4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-2H-indazol-3-yl]piperidine-1-carboxamide;isocyanatoethane?
The canonical SMILES for N-ethyl-3,4-dimethyl-5-(3-piperidin-4-yl-2H-indazol-6-yl)benzamide;N-ethyl-4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-2H-indazol-3-yl]piperidine-1-carboxamide;isocyanatoethane is CCN=C=O.CCNC(=O)c1cc(C)c(C)c(-c2ccc3c(C4CCN(C(=O)NCC)CC4)[nH]nc3c2)c1.CCNC(=O)c1cc(C)c(C)c(-c2ccc3c(C4CCNCC4)[nH]nc3c2)c1.
What is the InChIKey of N-ethyl-3,4-dimethyl-5-(3-piperidin-4-yl-2H-indazol-6-yl)benzamide;N-ethyl-4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-2H-indazol-3-yl]piperidine-1-carboxamide;isocyanatoethane?
The InChIKey is UDADCHLJWIQLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2.C23H28N4O.C3H5NO/c1-5-27-25(32)20-13-16(3)17(4)22(14-20)19-7-8-21-23(15-19)29-30-24(21)18-9-11-31(12-10-18)26(33)28-6-2;1-4-25-23(28)18-11-14(2)15(3)20(12-18)17-5-6-19-21(13-17)26-27-22(19)16-7-9-24-10-8-16;1-2-4-3-5/h7-8,13-15,18H,5-6,9-12H2,1-4H3,(H,27,32)(H,28,33)(H,29,30);5-6,11-13,16,24H,4,7-10H2,1-3H3,(H,25,28)(H,26,27);2H2,1H3.
What are the key properties of N-ethyl-3,4-dimethyl-5-(3-piperidin-4-yl-2H-indazol-6-yl)benzamide;N-ethyl-4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-2H-indazol-3-yl]piperidine-1-carboxamide;isocyanatoethane?
N-ethyl-3,4-dimethyl-5-(3-piperidin-4-yl-2H-indazol-6-yl)benzamide;N-ethyl-4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-2H-indazol-3-yl]piperidine-1-carboxamide;isocyanatoethane has a molecular weight of 895.17 g/mol, XLogP of 8.91, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,4-dimethyl-5-(3-piperidin-4-yl-2H-indazol-6-yl)benzamide;N-ethyl-4-[6-[5-(ethylcarbamoyl)-2,3-dimethylphenyl]-2H-indazol-3-yl]piperidine-1-carboxamide;isocyanatoethane is sourced from PubChem (CID 161058074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).