3H-benzimidazol-5-yl-[(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone

C26H27N5O — CID 67344629

IUPAC3H-benzimidazol-5-yl-[(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone
SMILESCc1cnc2cc3c(cc2n1)[C@]1(C)CCN(C(=O)c2ccc4nc[nH]c4c2)[C@H](C3)C1(C)C
InChIInChI=1S/C26H27N5O/c1-15-13-27-21-10-17-11-23-25(2,3)26(4,18(17)12-22(21)30-15)7-8-31(23)24(32)16-5-6-19-20(9-16)29-14-28-19/h5-6,9-10,12-14,23H,7-8,11H2,1-4H3,(H,28,29)/t23-,26+/m1/s1
InChIKeyYFOCYWAUAVJYKJ-BVAGGSTKSA-N
MW425.54 g/mol
LogP4.57
Rot. Bonds1

About 3H-benzimidazol-5-yl-[(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone

3H-benzimidazol-5-yl-[(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone (PubChem CID 67344629) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone
PubChem CID67344629
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name3H-benzimidazol-5-yl-[(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone
SMILESCc1cnc2cc3c(cc2n1)[C@]1(C)CCN(C(=O)c2ccc4nc[nH]c4c2)[C@H](C3)C1(C)C
InChIInChI=1S/C26H27N5O/c1-15-13-27-21-10-17-11-23-25(2,3)26(4,18(17)12-22(21)30-15)7-8-31(23)24(32)16-5-6-19-20(9-16)29-14-28-19/h5-6,9-10,12-14,23H,7-8,11H2,1-4H3,(H,28,29)/t23-,26+/m1/s1
InChIKeyYFOCYWAUAVJYKJ-BVAGGSTKSA-N
XLogP4.57
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3H-benzimidazol-5-yl-[(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone (CID 67344629) is 3H-benzimidazol-5-yl-[(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone is Cc1cnc2cc3c(cc2n1)[C@]1(C)CCN(C(=O)c2ccc4nc[nH]c4c2)[C@H](C3)C1(C)C.
What is the InChIKey of 3H-benzimidazol-5-yl-[(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone?
The InChIKey is YFOCYWAUAVJYKJ-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H27N5O/c1-15-13-27-21-10-17-11-23-25(2,3)26(4,18(17)12-22(21)30-15)7-8-31(23)24(32)16-5-6-19-20(9-16)29-14-28-19/h5-6,9-10,12-14,23H,7-8,11H2,1-4H3,(H,28,29)/t23-,26+/m1/s1.
What are the key properties of 3H-benzimidazol-5-yl-[(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone?
3H-benzimidazol-5-yl-[(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone has a molecular weight of 425.54 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone is sourced from PubChem (CID 67344629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).