3H-benzimidazol-5-yl-(1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl)methanone

C27H29N5O — CID 77270676

IUPAC3H-benzimidazol-5-yl-(1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl)methanone
SMILESCc1nc2cc3c(cc2nc1C)C1(C)CCN(C(=O)c2ccc4nc[nH]c4c2)C(C3)C1(C)C
InChIInChI=1S/C27H29N5O/c1-15-16(2)31-23-13-19-18(11-22(23)30-15)12-24-26(3,4)27(19,5)8-9-32(24)25(33)17-6-7-20-21(10-17)29-14-28-20/h6-7,10-11,13-14,24H,8-9,12H2,1-5H3,(H,28,29)
InChIKeyOILAXHKXTOONOC-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.88
Rot. Bonds1

About 3H-benzimidazol-5-yl-(1,6,7,17,17-pentamethyl-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-(1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl)methanone (PubChem CID 77270676) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-(1,6,7,17,17-pentamethyl-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-(1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl)methanone
PubChem CID77270676
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name3H-benzimidazol-5-yl-(1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl)methanone
SMILESCc1nc2cc3c(cc2nc1C)C1(C)CCN(C(=O)c2ccc4nc[nH]c4c2)C(C3)C1(C)C
InChIInChI=1S/C27H29N5O/c1-15-16(2)31-23-13-19-18(11-22(23)30-15)12-24-26(3,4)27(19,5)8-9-32(24)25(33)17-6-7-20-21(10-17)29-14-28-20/h6-7,10-11,13-14,24H,8-9,12H2,1-5H3,(H,28,29)
InChIKeyOILAXHKXTOONOC-UHFFFAOYSA-N
XLogP4.88
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3H-benzimidazol-5-yl-(1,6,7,17,17-pentamethyl-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-(1,6,7,17,17-pentamethyl-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-(1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl)methanone (CID 77270676) is 3H-benzimidazol-5-yl-(1,6,7,17,17-pentamethyl-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-(1,6,7,17,17-pentamethyl-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-(1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl)methanone is Cc1nc2cc3c(cc2nc1C)C1(C)CCN(C(=O)c2ccc4nc[nH]c4c2)C(C3)C1(C)C.
What is the InChIKey of 3H-benzimidazol-5-yl-(1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl)methanone?
The InChIKey is OILAXHKXTOONOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-15-16(2)31-23-13-19-18(11-22(23)30-15)12-24-26(3,4)27(19,5)8-9-32(24)25(33)17-6-7-20-21(10-17)29-14-28-20/h6-7,10-11,13-14,24H,8-9,12H2,1-5H3,(H,28,29).
What are the key properties of 3H-benzimidazol-5-yl-(1,6,7,17,17-pentamethyl-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-(1,6,7,17,17-pentamethyl-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 439.56 g/mol, XLogP of 4.88, 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-(1,6,7,17,17-pentamethyl-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 77270676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).