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

C21H25N5O — CID 171441656

IUPACN-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1cc2nc(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)[nH]c2cc1C
InChIInChI=1S/C21H25N5O/c1-5-18(27)26(4)17-8-15-14(6-11(17)2)22-20(23-15)19-13-7-12-9-21(12,3)10-16(13)24-25-19/h6,8,12H,5,7,9-10H2,1-4H3,(H,22,23)(H,24,25)/t12-,21-/m1/s1
InChIKeyWVRNIAFICBHSPI-XUSGNXJCSA-N
MW363.47 g/mol
LogP3.76
Rot. Bonds3

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

N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-N-methylpropanamide (PubChem CID 171441656) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-N-methylpropanamide
PubChem CID171441656
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC NameN-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-N-methylpropanamide
SMILESCCC(=O)N(C)c1cc2nc(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)[nH]c2cc1C
InChIInChI=1S/C21H25N5O/c1-5-18(27)26(4)17-8-15-14(6-11(17)2)22-20(23-15)19-13-7-12-9-21(12,3)10-16(13)24-25-19/h6,8,12H,5,7,9-10H2,1-4H3,(H,22,23)(H,24,25)/t12-,21-/m1/s1
InChIKeyWVRNIAFICBHSPI-XUSGNXJCSA-N
XLogP3.76
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-methyl-1H-benzimidazol-5-yl]-N-methylpropanamide?
The IUPAC name of N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-N-methylpropanamide (CID 171441656) is N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-N-methylpropanamide.
What is the SMILES notation for N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-N-methylpropanamide?
The canonical SMILES for N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-N-methylpropanamide is CCC(=O)N(C)c1cc2nc(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)[nH]c2cc1C.
What is the InChIKey of N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-N-methylpropanamide?
The InChIKey is WVRNIAFICBHSPI-XUSGNXJCSA-N. The full InChI is InChI=1S/C21H25N5O/c1-5-18(27)26(4)17-8-15-14(6-11(17)2)22-20(23-15)19-13-7-12-9-21(12,3)10-16(13)24-25-19/h6,8,12H,5,7,9-10H2,1-4H3,(H,22,23)(H,24,25)/t12-,21-/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-methyl-1H-benzimidazol-5-yl]-N-methylpropanamide?
N-[2-[(4aS,5aR)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazol-3-yl]-6-methyl-1H-benzimidazol-5-yl]-N-methylpropanamide has a molecular weight of 363.47 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 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-methyl-1H-benzimidazol-5-yl]-N-methylpropanamide is sourced from PubChem (CID 171441656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).