(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-pentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C29H36N6O3 — CID 142420419

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-pentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCCCCCNC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)cc(C)c21
InChIInChI=1S/C29H36N6O3/c1-6-7-8-9-30-28(38)23-12-29(5)13-24(29)35(23)25(37)16-34-27-17(2)10-20(21-14-31-19(4)32-15-21)11-22(27)26(33-34)18(3)36/h10-11,14-15,23-24H,6-9,12-13,16H2,1-5H3,(H,30,38)/t23-,24+,29-/m0/s1
InChIKeyZLOMQGDALFIIBR-IRYADYCUSA-N
MW516.65 g/mol
LogP4.00
Rot. Bonds9

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-pentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-pentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 142420419) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-pentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-pentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID142420419
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-pentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCCCCCNC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)cc(C)c21
InChIInChI=1S/C29H36N6O3/c1-6-7-8-9-30-28(38)23-12-29(5)13-24(29)35(23)25(37)16-34-27-17(2)10-20(21-14-31-19(4)32-15-21)11-22(27)26(33-34)18(3)36/h10-11,14-15,23-24H,6-9,12-13,16H2,1-5H3,(H,30,38)/t23-,24+,29-/m0/s1
InChIKeyZLOMQGDALFIIBR-IRYADYCUSA-N
XLogP4.00
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-pentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-pentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 142420419) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-pentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-pentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-pentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CCCCCNC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)cc(C)c21.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-pentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is ZLOMQGDALFIIBR-IRYADYCUSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-6-7-8-9-30-28(38)23-12-29(5)13-24(29)35(23)25(37)16-34-27-17(2)10-20(21-14-31-19(4)32-15-21)11-22(27)26(33-34)18(3)36/h10-11,14-15,23-24H,6-9,12-13,16H2,1-5H3,(H,30,38)/t23-,24+,29-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-pentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-pentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 516.65 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-pentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 142420419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).