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

C23H32N4O2 — CID 169418740

IUPAC(1S,2S,4R)-7-(1H-indazole-3-carbonyl)-2-(3-methylbutyl)-N-propyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCCCNC(=O)[C@@]1(CCC(C)C)C[C@H]2CC[C@@H]1N2C(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C23H32N4O2/c1-4-13-24-22(29)23(12-11-15(2)3)14-16-9-10-19(23)27(16)21(28)20-17-7-5-6-8-18(17)25-26-20/h5-8,15-16,19H,4,9-14H2,1-3H3,(H,24,29)(H,25,26)/t16-,19+,23+/m1/s1
InChIKeyQQUAHWLGCPDDBH-ICPLQIHGSA-N
MW396.54 g/mol
LogP3.89
Rot. Bonds7

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

(1S,2S,4R)-7-(1H-indazole-3-carbonyl)-2-(3-methylbutyl)-N-propyl-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 169418740) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is (1S,2S,4R)-7-(1H-indazole-3-carbonyl)-2-(3-methylbutyl)-N-propyl-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-7-(1H-indazole-3-carbonyl)-2-(3-methylbutyl)-N-propyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID169418740
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name(1S,2S,4R)-7-(1H-indazole-3-carbonyl)-2-(3-methylbutyl)-N-propyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCCCNC(=O)[C@@]1(CCC(C)C)C[C@H]2CC[C@@H]1N2C(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C23H32N4O2/c1-4-13-24-22(29)23(12-11-15(2)3)14-16-9-10-19(23)27(16)21(28)20-17-7-5-6-8-18(17)25-26-20/h5-8,15-16,19H,4,9-14H2,1-3H3,(H,24,29)(H,25,26)/t16-,19+,23+/m1/s1
InChIKeyQQUAHWLGCPDDBH-ICPLQIHGSA-N
XLogP3.89
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S,4R)-7-(1H-indazole-3-carbonyl)-2-(3-methylbutyl)-N-propyl-7-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

1H-indazol-3-yl-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 11681223
formic acid;1H-indazol-3-yl-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 11681222
1H-indazol-3-yl-[(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
CID 124776562
1H-indazol-3-yl-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone
CID 59749066
1H-indazol-3-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465787
2-[(1S,2S,4R)-2-(3-methylbutyl)-2-(3-pyrazol-1-ylpropylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid
CID 169414385
(1S,2S,4R)-N-[(2,5-difluorophenyl)methyl]-7-(2-hydroxyacetyl)-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 169420309
N-(2-methylpropyl)-1H-indazole-3-carboxamide
CID 42477800
N-[2-(4-methylcyclohexyl)ethyl]-1H-indazole-3-carboxamide
CID 64982746
1H-indazol-3-yl-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 138387186
(1S,2S,4R)-7-(3-methylbut-2-enyl)-2-(3-methylbutyl)-N-[3-(2H-tetrazol-5-yl)propyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170512232
1H-indazol-3-yl-(3-propoxypiperidin-1-yl)methanone
CID 56820766

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-7-(1H-indazole-3-carbonyl)-2-(3-methylbutyl)-N-propyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4R)-7-(1H-indazole-3-carbonyl)-2-(3-methylbutyl)-N-propyl-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 169418740) is (1S,2S,4R)-7-(1H-indazole-3-carbonyl)-2-(3-methylbutyl)-N-propyl-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R)-7-(1H-indazole-3-carbonyl)-2-(3-methylbutyl)-N-propyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4R)-7-(1H-indazole-3-carbonyl)-2-(3-methylbutyl)-N-propyl-7-azabicyclo[2.2.1]heptane-2-carboxamide is CCCNC(=O)[C@@]1(CCC(C)C)C[C@H]2CC[C@@H]1N2C(=O)c1n[nH]c2ccccc12.
What is the InChIKey of (1S,2S,4R)-7-(1H-indazole-3-carbonyl)-2-(3-methylbutyl)-N-propyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is QQUAHWLGCPDDBH-ICPLQIHGSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-4-13-24-22(29)23(12-11-15(2)3)14-16-9-10-19(23)27(16)21(28)20-17-7-5-6-8-18(17)25-26-20/h5-8,15-16,19H,4,9-14H2,1-3H3,(H,24,29)(H,25,26)/t16-,19+,23+/m1/s1.
What are the key properties of (1S,2S,4R)-7-(1H-indazole-3-carbonyl)-2-(3-methylbutyl)-N-propyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4R)-7-(1H-indazole-3-carbonyl)-2-(3-methylbutyl)-N-propyl-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-7-(1H-indazole-3-carbonyl)-2-(3-methylbutyl)-N-propyl-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 169418740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).