N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-(2-methoxyethoxy)-3H-benzimidazol-5-yl]-N-methylacetamide

C22H27N5O3 — CID 171441668

IUPACN-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-(2-methoxyethoxy)-3H-benzimidazol-5-yl]-N-methylacetamide
SMILESCOCCOc1cc2nc(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)[nH]c2cc1N(C)C(C)=O
InChIInChI=1S/C22H27N5O3/c1-12(28)27(3)18-8-15-16(9-19(18)30-6-5-29-4)24-21(23-15)20-14-7-13-10-22(13,2)11-17(14)25-26-20/h8-9,13H,5-7,10-11H2,1-4H3,(H,23,24)(H,25,26)/t13-,22-/m1/s1
InChIKeyJVYCSDKFJBNOBS-MCMMXHMISA-N
MW409.49 g/mol
LogP3.09
Rot. Bonds6

About N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-(2-methoxyethoxy)-3H-benzimidazol-5-yl]-N-methylacetamide

N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-(2-methoxyethoxy)-3H-benzimidazol-5-yl]-N-methylacetamide (PubChem CID 171441668) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-(2-methoxyethoxy)-3H-benzimidazol-5-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-(2-methoxyethoxy)-3H-benzimidazol-5-yl]-N-methylacetamide
PubChem CID171441668
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC NameN-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-(2-methoxyethoxy)-3H-benzimidazol-5-yl]-N-methylacetamide
SMILESCOCCOc1cc2nc(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)[nH]c2cc1N(C)C(C)=O
InChIInChI=1S/C22H27N5O3/c1-12(28)27(3)18-8-15-16(9-19(18)30-6-5-29-4)24-21(23-15)20-14-7-13-10-22(13,2)11-17(14)25-26-20/h8-9,13H,5-7,10-11H2,1-4H3,(H,23,24)(H,25,26)/t13-,22-/m1/s1
InChIKeyJVYCSDKFJBNOBS-MCMMXHMISA-N
XLogP3.09
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-(2-methoxyethoxy)-3H-benzimidazol-5-yl]-N-methylacetamide?
The IUPAC name of N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-(2-methoxyethoxy)-3H-benzimidazol-5-yl]-N-methylacetamide (CID 171441668) is N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-(2-methoxyethoxy)-3H-benzimidazol-5-yl]-N-methylacetamide.
What is the SMILES notation for N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-(2-methoxyethoxy)-3H-benzimidazol-5-yl]-N-methylacetamide?
The canonical SMILES for N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-(2-methoxyethoxy)-3H-benzimidazol-5-yl]-N-methylacetamide is COCCOc1cc2nc(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)[nH]c2cc1N(C)C(C)=O.
What is the InChIKey of N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-(2-methoxyethoxy)-3H-benzimidazol-5-yl]-N-methylacetamide?
The InChIKey is JVYCSDKFJBNOBS-MCMMXHMISA-N. The full InChI is InChI=1S/C22H27N5O3/c1-12(28)27(3)18-8-15-16(9-19(18)30-6-5-29-4)24-21(23-15)20-14-7-13-10-22(13,2)11-17(14)25-26-20/h8-9,13H,5-7,10-11H2,1-4H3,(H,23,24)(H,25,26)/t13-,22-/m1/s1.
What are the key properties of N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-(2-methoxyethoxy)-3H-benzimidazol-5-yl]-N-methylacetamide?
N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-(2-methoxyethoxy)-3H-benzimidazol-5-yl]-N-methylacetamide has a molecular weight of 409.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-(2-methoxyethoxy)-3H-benzimidazol-5-yl]-N-methylacetamide is sourced from PubChem (CID 171441668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).