N-[1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-yl]acetamide

C22H22ClN7O — CID 19605676

IUPACN-[1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2ccc3nc(Nc4c(C)cccc4Cl)c4cncn4c3n2)C1
InChIInChI=1S/C22H22ClN7O/c1-13-4-3-5-16(23)20(13)28-21-18-10-24-12-30(18)22-17(26-21)6-7-19(27-22)29-9-8-15(11-29)25-14(2)31/h3-7,10,12,15H,8-9,11H2,1-2H3,(H,25,31)(H,26,28)
InChIKeyQUROHGRKWWSKFE-UHFFFAOYSA-N
MW435.92 g/mol
LogP3.70
Rot. Bonds4

About N-[1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-yl]acetamide

N-[1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-yl]acetamide (PubChem CID 19605676) has the molecular formula C22H22ClN7O and a molecular weight of 435.92 g/mol. Its IUPAC name is N-[1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-yl]acetamide
PubChem CID19605676
Molecular FormulaC22H22ClN7O
Molecular Weight435.92 g/mol
Exact Mass435.16
IUPAC NameN-[1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2ccc3nc(Nc4c(C)cccc4Cl)c4cncn4c3n2)C1
InChIInChI=1S/C22H22ClN7O/c1-13-4-3-5-16(23)20(13)28-21-18-10-24-12-30(18)22-17(26-21)6-7-19(27-22)29-9-8-15(11-29)25-14(2)31/h3-7,10,12,15H,8-9,11H2,1-2H3,(H,25,31)(H,26,28)
InChIKeyQUROHGRKWWSKFE-UHFFFAOYSA-N
XLogP3.70
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-yl]acetamide with MolForge

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Related Compounds

12-(3-aminopyrrolidin-1-yl)-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 19605637
[(2S)-4-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-2-yl]methanol
CID 11281683
2-[4-[7-(2-chloro-6-fluoroanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]ethanol
CID 19605716
10-(2-aminoethyl)-7-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine
CID 54170912
2-[[7-(2,6-dimethylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]-methylamino]ethanol
CID 19605667
[4-(2-chloro-6-methylanilino)imidazo[1,5-a]quinoxalin-6-yl]phosphonic acid
CID 54197148
N-[(3R)-1-(6-methyl-2-pyridinyl)piperidin-3-yl]acetamide
CID 124519191
N-[1-[5-amino-6-(dimethylamino)-2-pyridinyl]pyrrolidin-3-yl]acetamide
CID 22598704
N-[(3S)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 95127459
N-[1-(6-methylpyrazin-2-yl)piperidin-3-yl]acetamide
CID 171327953
N-[1-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 113402560
N-[(3S)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
CID 95130529

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-yl]acetamide (CID 19605676) is N-[1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(c2ccc3nc(Nc4c(C)cccc4Cl)c4cncn4c3n2)C1.
What is the InChIKey of N-[1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is QUROHGRKWWSKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O/c1-13-4-3-5-16(23)20(13)28-21-18-10-24-12-30(18)22-17(26-21)6-7-19(27-22)29-9-8-15(11-29)25-14(2)31/h3-7,10,12,15H,8-9,11H2,1-2H3,(H,25,31)(H,26,28).
What are the key properties of N-[1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-yl]acetamide?
N-[1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 435.92 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-(2-chloro-6-methylanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 19605676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).