N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-[3,3-dimethyl-4-[2-(methylamino)ethylamino]-4-oxobutyl]-5-propan-2-yloxypyrazole-4-carboxamide

C27H47N5O3 — CID 71069091

IUPACN-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-[3,3-dimethyl-4-[2-(methylamino)ethylamino]-4-oxobutyl]-5-propan-2-yloxypyrazole-4-carboxamide
SMILESCNCCNC(=O)C(C)(C)CCn1ncc(C(=O)NC(C)C2CC3CCCC(C3)C2)c1OC(C)C
InChIInChI=1S/C27H47N5O3/c1-18(2)35-25-23(17-30-32(25)13-10-27(4,5)26(34)29-12-11-28-6)24(33)31-19(3)22-15-20-8-7-9-21(14-20)16-22/h17-22,28H,7-16H2,1-6H3,(H,29,34)(H,31,33)
InChIKeyOLMGCAMXAJDNRN-UHFFFAOYSA-N
MW489.71 g/mol
LogP3.76
Rot. Bonds12

About N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-[3,3-dimethyl-4-[2-(methylamino)ethylamino]-4-oxobutyl]-5-propan-2-yloxypyrazole-4-carboxamide

N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-[3,3-dimethyl-4-[2-(methylamino)ethylamino]-4-oxobutyl]-5-propan-2-yloxypyrazole-4-carboxamide (PubChem CID 71069091) has the molecular formula C27H47N5O3 and a molecular weight of 489.71 g/mol. Its IUPAC name is N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-[3,3-dimethyl-4-[2-(methylamino)ethylamino]-4-oxobutyl]-5-propan-2-yloxypyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-[3,3-dimethyl-4-[2-(methylamino)ethylamino]-4-oxobutyl]-5-propan-2-yloxypyrazole-4-carboxamide
PubChem CID71069091
Molecular FormulaC27H47N5O3
Molecular Weight489.71 g/mol
Exact Mass489.37
IUPAC NameN-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-[3,3-dimethyl-4-[2-(methylamino)ethylamino]-4-oxobutyl]-5-propan-2-yloxypyrazole-4-carboxamide
SMILESCNCCNC(=O)C(C)(C)CCn1ncc(C(=O)NC(C)C2CC3CCCC(C3)C2)c1OC(C)C
InChIInChI=1S/C27H47N5O3/c1-18(2)35-25-23(17-30-32(25)13-10-27(4,5)26(34)29-12-11-28-6)24(33)31-19(3)22-15-20-8-7-9-21(14-20)16-22/h17-22,28H,7-16H2,1-6H3,(H,29,34)(H,31,33)
InChIKeyOLMGCAMXAJDNRN-UHFFFAOYSA-N
XLogP3.76
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.71
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-[3,3-dimethyl-4-[2-(methylamino)ethylamino]-4-oxobutyl]-5-propan-2-yloxypyrazole-4-carboxamide with MolForge

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Related Compounds

ethyl (E)-4-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate
CID 70992860
N-(2-adamantyl)-1-(3-piperazin-1-ylpropyl)-5-propan-2-yloxypyrazole-4-carboxamide;dihydrochloride
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N-(1-adamantyl)-1-[2-(dimethylamino)-2-oxoethyl]-5-propan-2-yloxypyrazole-4-carboxamide
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CID 98078761
1-cyclopentyl-N-(1-cyclopentylethyl)-5-methylpyrazole-4-carboxamide
CID 126786160
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,5-dimethylpyrazole-4-carboxamide
CID 98219920
1-(3-acetamido-3-methylbutyl)-N-[5-(hydroxymethyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 25168410
N-(1-cyclobutylethyl)-3-fluoropyridine-4-carboxamide
CID 115769013
1-(3-acetamido-3-methylbutyl)-N-[(2R)-7-(hydroxymethyl)-2-tricyclo[3.3.1.11,3]decanyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
CID 70909094
N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-4-phenylsulfanyl-3-(2-pyridin-2-ylethoxy)-1,2-oxazole-5-carboxamide
CID 70862173
N-(1-cyclobutylethyl)-3-fluoro-2-(propylamino)pyridine-4-carboxamide
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CID 105387526

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-[3,3-dimethyl-4-[2-(methylamino)ethylamino]-4-oxobutyl]-5-propan-2-yloxypyrazole-4-carboxamide?
The IUPAC name of N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-[3,3-dimethyl-4-[2-(methylamino)ethylamino]-4-oxobutyl]-5-propan-2-yloxypyrazole-4-carboxamide (CID 71069091) is N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-[3,3-dimethyl-4-[2-(methylamino)ethylamino]-4-oxobutyl]-5-propan-2-yloxypyrazole-4-carboxamide.
What is the SMILES notation for N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-[3,3-dimethyl-4-[2-(methylamino)ethylamino]-4-oxobutyl]-5-propan-2-yloxypyrazole-4-carboxamide?
The canonical SMILES for N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-[3,3-dimethyl-4-[2-(methylamino)ethylamino]-4-oxobutyl]-5-propan-2-yloxypyrazole-4-carboxamide is CNCCNC(=O)C(C)(C)CCn1ncc(C(=O)NC(C)C2CC3CCCC(C3)C2)c1OC(C)C.
What is the InChIKey of N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-[3,3-dimethyl-4-[2-(methylamino)ethylamino]-4-oxobutyl]-5-propan-2-yloxypyrazole-4-carboxamide?
The InChIKey is OLMGCAMXAJDNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N5O3/c1-18(2)35-25-23(17-30-32(25)13-10-27(4,5)26(34)29-12-11-28-6)24(33)31-19(3)22-15-20-8-7-9-21(14-20)16-22/h17-22,28H,7-16H2,1-6H3,(H,29,34)(H,31,33).
What are the key properties of N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-[3,3-dimethyl-4-[2-(methylamino)ethylamino]-4-oxobutyl]-5-propan-2-yloxypyrazole-4-carboxamide?
N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-[3,3-dimethyl-4-[2-(methylamino)ethylamino]-4-oxobutyl]-5-propan-2-yloxypyrazole-4-carboxamide has a molecular weight of 489.71 g/mol, XLogP of 3.76, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-[3,3-dimethyl-4-[2-(methylamino)ethylamino]-4-oxobutyl]-5-propan-2-yloxypyrazole-4-carboxamide is sourced from PubChem (CID 71069091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).