1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(2-ethylbenzimidazol-1-yl)propan-1-one

C28H31N5O — CID 58078617

IUPAC1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(2-ethylbenzimidazol-1-yl)propan-1-one
SMILESCCc1nc2ccccc2n1CCC(=O)N1CC[C@@H](C)[C@@H](n2ccc3cnc4c(c32)C=CC4)C1
InChIInChI=1S/C28H31N5O/c1-3-26-30-23-8-4-5-10-24(23)32(26)16-13-27(34)31-14-11-19(2)25(18-31)33-15-12-20-17-29-22-9-6-7-21(22)28(20)33/h4-8,10,12,15,17,19,25H,3,9,11,13-14,16,18H2,1-2H3/t19-,25+/m1/s1
InChIKeyOJJSPOAPDFFFID-CLOONOSVSA-N
MW453.59 g/mol
LogP5.02
Rot. Bonds5

About 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(2-ethylbenzimidazol-1-yl)propan-1-one

1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(2-ethylbenzimidazol-1-yl)propan-1-one (PubChem CID 58078617) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(2-ethylbenzimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(2-ethylbenzimidazol-1-yl)propan-1-one
PubChem CID58078617
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(2-ethylbenzimidazol-1-yl)propan-1-one
SMILESCCc1nc2ccccc2n1CCC(=O)N1CC[C@@H](C)[C@@H](n2ccc3cnc4c(c32)C=CC4)C1
InChIInChI=1S/C28H31N5O/c1-3-26-30-23-8-4-5-10-24(23)32(26)16-13-27(34)31-14-11-19(2)25(18-31)33-15-12-20-17-29-22-9-6-7-21(22)28(20)33/h4-8,10,12,15,17,19,25H,3,9,11,13-14,16,18H2,1-2H3/t19-,25+/m1/s1
InChIKeyOJJSPOAPDFFFID-CLOONOSVSA-N
XLogP5.02
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(2-ethylbenzimidazol-1-yl)propan-1-one with MolForge

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Related Compounds

1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one
CID 58078604
1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 58078712
3-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-phenoxypyrrolidin-1-yl]propan-1-one
CID 126442985
(8aS)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 124757215
(1S,5R)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135103700
N-cyclopropyl-3-(2-ethylbenzimidazol-1-yl)propanamide
CID 115602213
3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride
CID 53347020
[1-[3-[2-(hydroxymethyl)benzimidazol-1-yl]propanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 118783915
2-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 92589272
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2-methylindol-1-yl)propan-1-one
CID 46986943
1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one
CID 139073818
3-(2-ethylbenzimidazol-1-yl)-N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]propanamide
CID 110163698

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(2-ethylbenzimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(2-ethylbenzimidazol-1-yl)propan-1-one (CID 58078617) is 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(2-ethylbenzimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(2-ethylbenzimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(2-ethylbenzimidazol-1-yl)propan-1-one is CCc1nc2ccccc2n1CCC(=O)N1CC[C@@H](C)[C@@H](n2ccc3cnc4c(c32)C=CC4)C1.
What is the InChIKey of 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(2-ethylbenzimidazol-1-yl)propan-1-one?
The InChIKey is OJJSPOAPDFFFID-CLOONOSVSA-N. The full InChI is InChI=1S/C28H31N5O/c1-3-26-30-23-8-4-5-10-24(23)32(26)16-13-27(34)31-14-11-19(2)25(18-31)33-15-12-20-17-29-22-9-6-7-21(22)28(20)33/h4-8,10,12,15,17,19,25H,3,9,11,13-14,16,18H2,1-2H3/t19-,25+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(2-ethylbenzimidazol-1-yl)propan-1-one?
1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(2-ethylbenzimidazol-1-yl)propan-1-one has a molecular weight of 453.59 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(2-ethylbenzimidazol-1-yl)propan-1-one is sourced from PubChem (CID 58078617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).