N-(cyclopropylmethyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl]acetamide

C23H30N6O3 — CID 95807518

IUPACN-(cyclopropylmethyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl]acetamide
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)Cn1c2ccccc2n2c(=O)n(CC(=O)NCC3CC3)nc12
InChIInChI=1S/C23H30N6O3/c1-15-6-5-7-16(2)28(15)21(31)14-26-18-8-3-4-9-19(18)29-22(26)25-27(23(29)32)13-20(30)24-12-17-10-11-17/h3-4,8-9,15-17H,5-7,10-14H2,1-2H3,(H,24,30)/t15-,16+
InChIKeyPNMHHHWKKXZRTK-IYBDPMFKSA-N
MW438.53 g/mol
LogP1.77
Rot. Bonds6

About N-(cyclopropylmethyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl]acetamide

N-(cyclopropylmethyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl]acetamide (PubChem CID 95807518) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl]acetamide
PubChem CID95807518
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC NameN-(cyclopropylmethyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl]acetamide
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)Cn1c2ccccc2n2c(=O)n(CC(=O)NCC3CC3)nc12
InChIInChI=1S/C23H30N6O3/c1-15-6-5-7-16(2)28(15)21(31)14-26-18-8-3-4-9-19(18)29-22(26)25-27(23(29)32)13-20(30)24-12-17-10-11-17/h3-4,8-9,15-17H,5-7,10-14H2,1-2H3,(H,24,30)/t15-,16+
InChIKeyPNMHHHWKKXZRTK-IYBDPMFKSA-N
XLogP1.77
TPSA93.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl]acetamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl]acetamide (CID 95807518) is N-(cyclopropylmethyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl]acetamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl]acetamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl]acetamide is C[C@@H]1CCC[C@H](C)N1C(=O)Cn1c2ccccc2n2c(=O)n(CC(=O)NCC3CC3)nc12.
What is the InChIKey of N-(cyclopropylmethyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl]acetamide?
The InChIKey is PNMHHHWKKXZRTK-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-15-6-5-7-16(2)28(15)21(31)14-26-18-8-3-4-9-19(18)29-22(26)25-27(23(29)32)13-20(30)24-12-17-10-11-17/h3-4,8-9,15-17H,5-7,10-14H2,1-2H3,(H,24,30)/t15-,16+.
What are the key properties of N-(cyclopropylmethyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl]acetamide?
N-(cyclopropylmethyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl]acetamide has a molecular weight of 438.53 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]benzimidazol-2-yl]acetamide is sourced from PubChem (CID 95807518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).