[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylbenzimidazol-5-yl)methanone

C27H32N4O — CID 164693789

IUPAC[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylbenzimidazol-5-yl)methanone
SMILESCn1cnc2cc(C(=O)N3C[C@H]4C[C@@H](C3)[C@H](Cc3ccccc3)N3CCCC[C@@H]43)ccc21
InChIInChI=1S/C27H32N4O/c1-29-18-28-23-15-20(10-11-25(23)29)27(32)30-16-21-14-22(17-30)26(13-19-7-3-2-4-8-19)31-12-6-5-9-24(21)31/h2-4,7-8,10-11,15,18,21-22,24,26H,5-6,9,12-14,16-17H2,1H3/t21-,22+,24+,26+/m1/s1
InChIKeyMGVQMKRHLZGAAJ-MXRVMPPXSA-N
MW428.58 g/mol
LogP4.13
Rot. Bonds3

About [(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylbenzimidazol-5-yl)methanone

[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylbenzimidazol-5-yl)methanone (PubChem CID 164693789) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is [(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylbenzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylbenzimidazol-5-yl)methanone
PubChem CID164693789
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylbenzimidazol-5-yl)methanone
SMILESCn1cnc2cc(C(=O)N3C[C@H]4C[C@@H](C3)[C@H](Cc3ccccc3)N3CCCC[C@@H]43)ccc21
InChIInChI=1S/C27H32N4O/c1-29-18-28-23-15-20(10-11-25(23)29)27(32)30-16-21-14-22(17-30)26(13-19-7-3-2-4-8-19)31-12-6-5-9-24(21)31/h2-4,7-8,10-11,15,18,21-22,24,26H,5-6,9,12-14,16-17H2,1H3/t21-,22+,24+,26+/m1/s1
InChIKeyMGVQMKRHLZGAAJ-MXRVMPPXSA-N
XLogP4.13
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylbenzimidazol-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-phenylmethanone
CID 163310022
[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-fluorophenyl)methanone
CID 165421634
3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-5-fluorobenzonitrile
CID 163313856
(2-ethylpyrimidin-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 163317594
(4-benzylpiperazin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 95967887
cyclopentyl-[4-(1-methylbenzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110801662
4-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
CID 163309204
4-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
CID 165426585
3-[(2R)-1-(1-methylbenzimidazole-5-carbonyl)piperidin-2-yl]propanoic acid
CID 164641999
(3-aminopiperidin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 83733082
(1-methylbenzimidazol-5-yl)-(3-methyl-3-phenylazetidin-1-yl)methanone
CID 136554374
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 70720608

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylbenzimidazol-5-yl)methanone?
The IUPAC name of [(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylbenzimidazol-5-yl)methanone (CID 164693789) is [(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylbenzimidazol-5-yl)methanone.
What is the SMILES notation for [(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylbenzimidazol-5-yl)methanone?
The canonical SMILES for [(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylbenzimidazol-5-yl)methanone is Cn1cnc2cc(C(=O)N3C[C@H]4C[C@@H](C3)[C@H](Cc3ccccc3)N3CCCC[C@@H]43)ccc21.
What is the InChIKey of [(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylbenzimidazol-5-yl)methanone?
The InChIKey is MGVQMKRHLZGAAJ-MXRVMPPXSA-N. The full InChI is InChI=1S/C27H32N4O/c1-29-18-28-23-15-20(10-11-25(23)29)27(32)30-16-21-14-22(17-30)26(13-19-7-3-2-4-8-19)31-12-6-5-9-24(21)31/h2-4,7-8,10-11,15,18,21-22,24,26H,5-6,9,12-14,16-17H2,1H3/t21-,22+,24+,26+/m1/s1.
What are the key properties of [(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylbenzimidazol-5-yl)methanone?
[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylbenzimidazol-5-yl)methanone has a molecular weight of 428.58 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylbenzimidazol-5-yl)methanone is sourced from PubChem (CID 164693789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).