N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-2-cyclopropylacetamide

C22H26N6O — CID 135142656

IUPACN-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-2-cyclopropylacetamide
SMILESN#CCC1CCC(n2c(CNC(=O)CC3CC3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C22H26N6O/c23-9-7-14-3-5-16(6-4-14)28-19(13-25-20(29)11-15-1-2-15)27-18-12-26-22-17(21(18)28)8-10-24-22/h8,10,12,14-16H,1-7,11,13H2,(H,24,26)(H,25,29)
InChIKeyNIEWQWZIFKHKCR-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.97
Rot. Bonds6

About N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-2-cyclopropylacetamide

N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-2-cyclopropylacetamide (PubChem CID 135142656) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-2-cyclopropylacetamide.

Molecular Properties

Compound NameN-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-2-cyclopropylacetamide
PubChem CID135142656
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC NameN-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-2-cyclopropylacetamide
SMILESN#CCC1CCC(n2c(CNC(=O)CC3CC3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C22H26N6O/c23-9-7-14-3-5-16(6-4-14)28-19(13-25-20(29)11-15-1-2-15)27-18-12-26-22-17(21(18)28)8-10-24-22/h8,10,12,14-16H,1-7,11,13H2,(H,24,26)(H,25,29)
InChIKeyNIEWQWZIFKHKCR-UHFFFAOYSA-N
XLogP3.97
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-2-cyclopropylacetamide with MolForge

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Related Compounds

Lorpucitinib
CID 134611548
3-[(3r)-3-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl]-3-Oxopropanenitrile
CID 53341457
Tert-Butyl [(1r,3r)-3-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)cyclopentyl]carbamate
CID 53341503
Trans-4-{2-[(1r)-1-Hydroxyethyl]imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl}cyclohexanecarbonitrile
CID 58394837
(Trans-4-{2-[(1r)-1-Hydroxyethyl]imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl}cyclohexyl)acetonitrile
CID 58395078
3-(Trans-4-{2-[(1r)-1-Hydroxyethyl]imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl}cyclohexyl)propanenitrile
CID 58395283
Histidyltryptophyldiketopiperazine
CID 24066854
[4-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl][(2s)-1-(Propan-2-Yl)pyrrolidin-2-Yl]methanone
CID 53341544
1-(1-Benzylpiperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973425
2-Methyl-1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 57339437
1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 57339438
1-Cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
CID 58395044

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-2-cyclopropylacetamide?
The IUPAC name of N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-2-cyclopropylacetamide (CID 135142656) is N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-2-cyclopropylacetamide.
What is the SMILES notation for N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-2-cyclopropylacetamide?
The canonical SMILES for N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-2-cyclopropylacetamide is N#CCC1CCC(n2c(CNC(=O)CC3CC3)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-2-cyclopropylacetamide?
The InChIKey is NIEWQWZIFKHKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c23-9-7-14-3-5-16(6-4-14)28-19(13-25-20(29)11-15-1-2-15)27-18-12-26-22-17(21(18)28)8-10-24-22/h8,10,12,14-16H,1-7,11,13H2,(H,24,26)(H,25,29).
What are the key properties of N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-2-cyclopropylacetamide?
N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-2-cyclopropylacetamide has a molecular weight of 390.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-2-cyclopropylacetamide is sourced from PubChem (CID 135142656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).