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

C30H38N6O3 — CID 146422902

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-N-hexyl-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCCCCCCNC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)CC1(C(C)=O)N=Nc2c(C)cc(-c3cnc(C)nc3)cc21
InChIInChI=1S/C30H38N6O3/c1-6-7-8-9-10-31-28(39)24-13-29(5)14-25(29)36(24)26(38)15-30(19(3)37)23-12-21(11-18(2)27(23)34-35-30)22-16-32-20(4)33-17-22/h11-12,16-17,24-25H,6-10,13-15H2,1-5H3,(H,31,39)/t24-,25+,29-,30?/m0/s1
InChIKeyRPAQCVOMNVTRNL-FEHWDQGLSA-N
MW530.67 g/mol
LogP5.11
Rot. Bonds10

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

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-N-hexyl-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 146422902) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-N-hexyl-5-methyl-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-3-yl]acetyl]-N-hexyl-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID146422902
Molecular FormulaC30H38N6O3
Molecular Weight530.67 g/mol
Exact Mass530.30
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-N-hexyl-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCCCCCCNC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)CC1(C(C)=O)N=Nc2c(C)cc(-c3cnc(C)nc3)cc21
InChIInChI=1S/C30H38N6O3/c1-6-7-8-9-10-31-28(39)24-13-29(5)14-25(29)36(24)26(38)15-30(19(3)37)23-12-21(11-18(2)27(23)34-35-30)22-16-32-20(4)33-17-22/h11-12,16-17,24-25H,6-10,13-15H2,1-5H3,(H,31,39)/t24-,25+,29-,30?/m0/s1
InChIKeyRPAQCVOMNVTRNL-FEHWDQGLSA-N
XLogP5.11
TPSA116.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.11
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-3-yl]acetyl]-N-hexyl-5-methyl-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-3-yl]acetyl]-N-hexyl-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 146422902) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-N-hexyl-5-methyl-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-3-yl]acetyl]-N-hexyl-5-methyl-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-3-yl]acetyl]-N-hexyl-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CCCCCCNC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)CC1(C(C)=O)N=Nc2c(C)cc(-c3cnc(C)nc3)cc21.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-N-hexyl-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is RPAQCVOMNVTRNL-FEHWDQGLSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-6-7-8-9-10-31-28(39)24-13-29(5)14-25(29)36(24)26(38)15-30(19(3)37)23-12-21(11-18(2)27(23)34-35-30)22-16-32-20(4)33-17-22/h11-12,16-17,24-25H,6-10,13-15H2,1-5H3,(H,31,39)/t24-,25+,29-,30?/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-N-hexyl-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-N-hexyl-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 530.67 g/mol, XLogP of 5.11, 10 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-3-yl]acetyl]-N-hexyl-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 146422902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).