(1S,2S,4R)-2-(3-methylbutyl)-N-(2-methylpropyl)-7-(1H-pyrazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C20H32N4O2 — CID 170506714

IUPAC(1S,2S,4R)-2-(3-methylbutyl)-N-(2-methylpropyl)-7-(1H-pyrazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)CC[C@]1(C(=O)NCC(C)C)C[C@H]2CC[C@@H]1N2C(=O)c1cn[nH]c1
InChIInChI=1S/C20H32N4O2/c1-13(2)7-8-20(19(26)21-10-14(3)4)9-16-5-6-17(20)24(16)18(25)15-11-22-23-12-15/h11-14,16-17H,5-10H2,1-4H3,(H,21,26)(H,22,23)/t16-,17+,20+/m1/s1
InChIKeyFIFNJHAQSSHSSO-UWVAXJGDSA-N
MW360.50 g/mol
LogP2.98
Rot. Bonds7

About (1S,2S,4R)-2-(3-methylbutyl)-N-(2-methylpropyl)-7-(1H-pyrazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4R)-2-(3-methylbutyl)-N-(2-methylpropyl)-7-(1H-pyrazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 170506714) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (1S,2S,4R)-2-(3-methylbutyl)-N-(2-methylpropyl)-7-(1H-pyrazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-2-(3-methylbutyl)-N-(2-methylpropyl)-7-(1H-pyrazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID170506714
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name(1S,2S,4R)-2-(3-methylbutyl)-N-(2-methylpropyl)-7-(1H-pyrazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)CC[C@]1(C(=O)NCC(C)C)C[C@H]2CC[C@@H]1N2C(=O)c1cn[nH]c1
InChIInChI=1S/C20H32N4O2/c1-13(2)7-8-20(19(26)21-10-14(3)4)9-16-5-6-17(20)24(16)18(25)15-11-22-23-12-15/h11-14,16-17H,5-10H2,1-4H3,(H,21,26)(H,22,23)/t16-,17+,20+/m1/s1
InChIKeyFIFNJHAQSSHSSO-UWVAXJGDSA-N
XLogP2.98
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-(3-methylbutyl)-N-(2-methylpropyl)-7-(1H-pyrazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4R)-2-(3-methylbutyl)-N-(2-methylpropyl)-7-(1H-pyrazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 170506714) is (1S,2S,4R)-2-(3-methylbutyl)-N-(2-methylpropyl)-7-(1H-pyrazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R)-2-(3-methylbutyl)-N-(2-methylpropyl)-7-(1H-pyrazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4R)-2-(3-methylbutyl)-N-(2-methylpropyl)-7-(1H-pyrazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is CC(C)CC[C@]1(C(=O)NCC(C)C)C[C@H]2CC[C@@H]1N2C(=O)c1cn[nH]c1.
What is the InChIKey of (1S,2S,4R)-2-(3-methylbutyl)-N-(2-methylpropyl)-7-(1H-pyrazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is FIFNJHAQSSHSSO-UWVAXJGDSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-13(2)7-8-20(19(26)21-10-14(3)4)9-16-5-6-17(20)24(16)18(25)15-11-22-23-12-15/h11-14,16-17H,5-10H2,1-4H3,(H,21,26)(H,22,23)/t16-,17+,20+/m1/s1.
What are the key properties of (1S,2S,4R)-2-(3-methylbutyl)-N-(2-methylpropyl)-7-(1H-pyrazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4R)-2-(3-methylbutyl)-N-(2-methylpropyl)-7-(1H-pyrazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 360.50 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-(3-methylbutyl)-N-(2-methylpropyl)-7-(1H-pyrazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 170506714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).