N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

C20H31N7O — CID 91785165

IUPACN-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
SMILESCN(C)Cc1nnc(C2CC(NC(=O)CCc3n[nH]c4c3CCCC4)C2)n1C
InChIInChI=1S/C20H31N7O/c1-26(2)12-18-24-25-20(27(18)3)13-10-14(11-13)21-19(28)9-8-17-15-6-4-5-7-16(15)22-23-17/h13-14H,4-12H2,1-3H3,(H,21,28)(H,22,23)
InChIKeyDKLBLUYEZYUZEA-UHFFFAOYSA-N
MW385.52 g/mol
LogP1.47
Rot. Bonds7

About N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide (PubChem CID 91785165) has the molecular formula C20H31N7O and a molecular weight of 385.52 g/mol. Its IUPAC name is N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
PubChem CID91785165
Molecular FormulaC20H31N7O
Molecular Weight385.52 g/mol
Exact Mass385.26
IUPAC NameN-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
SMILESCN(C)Cc1nnc(C2CC(NC(=O)CCc3n[nH]c4c3CCCC4)C2)n1C
InChIInChI=1S/C20H31N7O/c1-26(2)12-18-24-25-20(27(18)3)13-10-14(11-13)21-19(28)9-8-17-15-6-4-5-7-16(15)22-23-17/h13-14H,4-12H2,1-3H3,(H,21,28)(H,22,23)
InChIKeyDKLBLUYEZYUZEA-UHFFFAOYSA-N
XLogP1.47
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide?
The IUPAC name of N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide (CID 91785165) is N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide.
What is the SMILES notation for N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide?
The canonical SMILES for N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide is CN(C)Cc1nnc(C2CC(NC(=O)CCc3n[nH]c4c3CCCC4)C2)n1C.
What is the InChIKey of N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide?
The InChIKey is DKLBLUYEZYUZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O/c1-26(2)12-18-24-25-20(27(18)3)13-10-14(11-13)21-19(28)9-8-17-15-6-4-5-7-16(15)22-23-17/h13-14H,4-12H2,1-3H3,(H,21,28)(H,22,23).
What are the key properties of N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide?
N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide has a molecular weight of 385.52 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide is sourced from PubChem (CID 91785165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).