4-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]benzamide

C23H25Cl2N5O — CID 59655079

IUPAC4-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(N2CCNC3CCCC32)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C23H25Cl2N5O/c1-13(22-28-17-7-6-15(24)12-19(17)29-22)27-23(31)14-5-8-20(16(25)11-14)30-10-9-26-18-3-2-4-21(18)30/h5-8,11-13,18,21,26H,2-4,9-10H2,1H3,(H,27,31)(H,28,29)/t13-,18?,21?/m0/s1
InChIKeyLHOCBSBYRGKQOB-QMRWYURESA-N
MW458.39 g/mol
LogP4.69
Rot. Bonds4

About 4-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]benzamide

4-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]benzamide (PubChem CID 59655079) has the molecular formula C23H25Cl2N5O and a molecular weight of 458.39 g/mol. Its IUPAC name is 4-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]benzamide
PubChem CID59655079
Molecular FormulaC23H25Cl2N5O
Molecular Weight458.39 g/mol
Exact Mass457.14
IUPAC Name4-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(N2CCNC3CCCC32)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C23H25Cl2N5O/c1-13(22-28-17-7-6-15(24)12-19(17)29-22)27-23(31)14-5-8-20(16(25)11-14)30-10-9-26-18-3-2-4-21(18)30/h5-8,11-13,18,21,26H,2-4,9-10H2,1H3,(H,27,31)(H,28,29)/t13-,18?,21?/m0/s1
InChIKeyLHOCBSBYRGKQOB-QMRWYURESA-N
XLogP4.69
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]benzamide with MolForge

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Related Compounds

3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(1,4-diazepan-1-yl)benzamide
CID 11154693
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(oxazinan-2-yl)benzamide
CID 59711671
2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid
CID 69309783
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide
CID 59655302
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]benzamide
CID 59655135
3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide
CID 89270175
2-chloro-4-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-N-ethylbenzene-1,4-dicarboxamide
CID 71096341
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide
CID 59655213
3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(diethylamino)propyl]piperidine-1-carbonyl]benzamide
CID 59655317
(2S)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidine-2-carboxamide
CID 69315326
ethyl 2-[1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]-3-oxopiperazin-2-yl]acetate
CID 59655284
tert-butyl N-[[1-[2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidin-2-yl]methyl]carbamate
CID 59655103

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]benzamide?
The IUPAC name of 4-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]benzamide (CID 59655079) is 4-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 4-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]benzamide?
The canonical SMILES for 4-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]benzamide is C[C@H](NC(=O)c1ccc(N2CCNC3CCCC32)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 4-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]benzamide?
The InChIKey is LHOCBSBYRGKQOB-QMRWYURESA-N. The full InChI is InChI=1S/C23H25Cl2N5O/c1-13(22-28-17-7-6-15(24)12-19(17)29-22)27-23(31)14-5-8-20(16(25)11-14)30-10-9-26-18-3-2-4-21(18)30/h5-8,11-13,18,21,26H,2-4,9-10H2,1H3,(H,27,31)(H,28,29)/t13-,18?,21?/m0/s1.
What are the key properties of 4-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]benzamide?
4-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]benzamide has a molecular weight of 458.39 g/mol, XLogP of 4.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 59655079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).