1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-N-(2-phenylmethoxycyclohexyl)-3-(2H-tetrazol-5-yl)pyrazole-5-carboxamide

C33H40N8O4 — CID 91141875

IUPAC1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-N-(2-phenylmethoxycyclohexyl)-3-(2H-tetrazol-5-yl)pyrazole-5-carboxamide
SMILESO=C(Cn1nc(-c2nn[nH]n2)cc1C(=O)NC1CCCCC1OCc1ccccc1)NC1CCCCC1OCc1ccccc1
InChIInChI=1S/C33H40N8O4/c42-31(34-25-15-7-9-17-29(25)44-21-23-11-3-1-4-12-23)20-41-28(19-27(38-41)32-36-39-40-37-32)33(43)35-26-16-8-10-18-30(26)45-22-24-13-5-2-6-14-24/h1-6,11-14,19,25-26,29-30H,7-10,15-18,20-22H2,(H,34,42)(H,35,43)(H,36,37,39,40)
InChIKeyNYIRUKGSBQYKLN-UHFFFAOYSA-N
MW612.74 g/mol
LogP3.97
Rot. Bonds12

About 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-N-(2-phenylmethoxycyclohexyl)-3-(2H-tetrazol-5-yl)pyrazole-5-carboxamide

1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-N-(2-phenylmethoxycyclohexyl)-3-(2H-tetrazol-5-yl)pyrazole-5-carboxamide (PubChem CID 91141875) has the molecular formula C33H40N8O4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-N-(2-phenylmethoxycyclohexyl)-3-(2H-tetrazol-5-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-N-(2-phenylmethoxycyclohexyl)-3-(2H-tetrazol-5-yl)pyrazole-5-carboxamide
PubChem CID91141875
Molecular FormulaC33H40N8O4
Molecular Weight612.74 g/mol
Exact Mass612.32
IUPAC Name1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-N-(2-phenylmethoxycyclohexyl)-3-(2H-tetrazol-5-yl)pyrazole-5-carboxamide
SMILESO=C(Cn1nc(-c2nn[nH]n2)cc1C(=O)NC1CCCCC1OCc1ccccc1)NC1CCCCC1OCc1ccccc1
InChIInChI=1S/C33H40N8O4/c42-31(34-25-15-7-9-17-29(25)44-21-23-11-3-1-4-12-23)20-41-28(19-27(38-41)32-36-39-40-37-32)33(43)35-26-16-8-10-18-30(26)45-22-24-13-5-2-6-14-24/h1-6,11-14,19,25-26,29-30H,7-10,15-18,20-22H2,(H,34,42)(H,35,43)(H,36,37,39,40)
InChIKeyNYIRUKGSBQYKLN-UHFFFAOYSA-N
XLogP3.97
TPSA148.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.74
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-N-(2-phenylmethoxycyclohexyl)-3-(2H-tetrazol-5-yl)pyrazole-5-carboxamide?
The IUPAC name of 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-N-(2-phenylmethoxycyclohexyl)-3-(2H-tetrazol-5-yl)pyrazole-5-carboxamide (CID 91141875) is 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-N-(2-phenylmethoxycyclohexyl)-3-(2H-tetrazol-5-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-N-(2-phenylmethoxycyclohexyl)-3-(2H-tetrazol-5-yl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-N-(2-phenylmethoxycyclohexyl)-3-(2H-tetrazol-5-yl)pyrazole-5-carboxamide is O=C(Cn1nc(-c2nn[nH]n2)cc1C(=O)NC1CCCCC1OCc1ccccc1)NC1CCCCC1OCc1ccccc1.
What is the InChIKey of 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-N-(2-phenylmethoxycyclohexyl)-3-(2H-tetrazol-5-yl)pyrazole-5-carboxamide?
The InChIKey is NYIRUKGSBQYKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O4/c42-31(34-25-15-7-9-17-29(25)44-21-23-11-3-1-4-12-23)20-41-28(19-27(38-41)32-36-39-40-37-32)33(43)35-26-16-8-10-18-30(26)45-22-24-13-5-2-6-14-24/h1-6,11-14,19,25-26,29-30H,7-10,15-18,20-22H2,(H,34,42)(H,35,43)(H,36,37,39,40).
What are the key properties of 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-N-(2-phenylmethoxycyclohexyl)-3-(2H-tetrazol-5-yl)pyrazole-5-carboxamide?
1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-N-(2-phenylmethoxycyclohexyl)-3-(2H-tetrazol-5-yl)pyrazole-5-carboxamide has a molecular weight of 612.74 g/mol, XLogP of 3.97, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]-N-(2-phenylmethoxycyclohexyl)-3-(2H-tetrazol-5-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 91141875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).