1-[2-[(1R,3S,5R)-5-methyl-3-pentanoyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-propylindazole-3-carboxamide

C29H36N6O3 — CID 159806943

IUPAC1-[2-[(1R,3S,5R)-5-methyl-3-pentanoyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-propylindazole-3-carboxamide
SMILESCCCCC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)Cn1nc(C(=O)NCCC)c2cc(-c3cnc(C)nc3)ccc21
InChIInChI=1S/C29H36N6O3/c1-5-7-8-24(36)23-13-29(4)14-25(29)35(23)26(37)17-34-22-10-9-19(20-15-31-18(3)32-16-20)12-21(22)27(33-34)28(38)30-11-6-2/h9-10,12,15-16,23,25H,5-8,11,13-14,17H2,1-4H3,(H,30,38)/t23-,25+,29-/m0/s1
InChIKeyNKNCZKLMFXTPSN-ZBAJWAEMSA-N
MW516.65 g/mol
LogP4.08
Rot. Bonds10

About 1-[2-[(1R,3S,5R)-5-methyl-3-pentanoyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-propylindazole-3-carboxamide

1-[2-[(1R,3S,5R)-5-methyl-3-pentanoyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-propylindazole-3-carboxamide (PubChem CID 159806943) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-5-methyl-3-pentanoyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-propylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-5-methyl-3-pentanoyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-propylindazole-3-carboxamide
PubChem CID159806943
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Name1-[2-[(1R,3S,5R)-5-methyl-3-pentanoyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-propylindazole-3-carboxamide
SMILESCCCCC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)Cn1nc(C(=O)NCCC)c2cc(-c3cnc(C)nc3)ccc21
InChIInChI=1S/C29H36N6O3/c1-5-7-8-24(36)23-13-29(4)14-25(29)35(23)26(37)17-34-22-10-9-19(20-15-31-18(3)32-16-20)12-21(22)27(33-34)28(38)30-11-6-2/h9-10,12,15-16,23,25H,5-8,11,13-14,17H2,1-4H3,(H,30,38)/t23-,25+,29-/m0/s1
InChIKeyNKNCZKLMFXTPSN-ZBAJWAEMSA-N
XLogP4.08
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(1R,3S,5R)-5-methyl-3-pentanoyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-propylindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-5-methyl-3-pentanoyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-propylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-5-methyl-3-pentanoyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-propylindazole-3-carboxamide (CID 159806943) is 1-[2-[(1R,3S,5R)-5-methyl-3-pentanoyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-propylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-5-methyl-3-pentanoyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-propylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-5-methyl-3-pentanoyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-propylindazole-3-carboxamide is CCCCC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)Cn1nc(C(=O)NCCC)c2cc(-c3cnc(C)nc3)ccc21.
What is the InChIKey of 1-[2-[(1R,3S,5R)-5-methyl-3-pentanoyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-propylindazole-3-carboxamide?
The InChIKey is NKNCZKLMFXTPSN-ZBAJWAEMSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-5-7-8-24(36)23-13-29(4)14-25(29)35(23)26(37)17-34-22-10-9-19(20-15-31-18(3)32-16-20)12-21(22)27(33-34)28(38)30-11-6-2/h9-10,12,15-16,23,25H,5-8,11,13-14,17H2,1-4H3,(H,30,38)/t23-,25+,29-/m0/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-5-methyl-3-pentanoyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-propylindazole-3-carboxamide?
1-[2-[(1R,3S,5R)-5-methyl-3-pentanoyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-propylindazole-3-carboxamide has a molecular weight of 516.65 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-5-methyl-3-pentanoyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-N-propylindazole-3-carboxamide is sourced from PubChem (CID 159806943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).