4-ethyl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene

C29H26N6 — CID 139299062

IUPAC4-ethyl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene
SMILESCCc1nc2c3ccc(-c4ccc5c(c4)CCc4[nH]c(C(C)C)nc4-5)cc3c3cncnc3c2[nH]1
InChIInChI=1S/C29H26N6/c1-4-24-33-27-20-9-6-17(12-21(20)22-13-30-14-31-26(22)28(27)34-24)16-5-8-19-18(11-16)7-10-23-25(19)35-29(32-23)15(2)3/h5-6,8-9,11-15H,4,7,10H2,1-3H3,(H,32,35)(H,33,34)
InChIKeyLNBPHSNTEXHXQC-UHFFFAOYSA-N
MW458.57 g/mol
LogP6.50
Rot. Bonds3

About 4-ethyl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene

4-ethyl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene (PubChem CID 139299062) has the molecular formula C29H26N6 and a molecular weight of 458.57 g/mol. Its IUPAC name is 4-ethyl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene.

Molecular Properties

Compound Name4-ethyl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene
PubChem CID139299062
Molecular FormulaC29H26N6
Molecular Weight458.57 g/mol
Exact Mass458.22
IUPAC Name4-ethyl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene
SMILESCCc1nc2c3ccc(-c4ccc5c(c4)CCc4[nH]c(C(C)C)nc4-5)cc3c3cncnc3c2[nH]1
InChIInChI=1S/C29H26N6/c1-4-24-33-27-20-9-6-17(12-21(20)22-13-30-14-31-26(22)28(27)34-24)16-5-8-19-18(11-16)7-10-23-25(19)35-29(32-23)15(2)3/h5-6,8-9,11-15H,4,7,10H2,1-3H3,(H,32,35)(H,33,34)
InChIKeyLNBPHSNTEXHXQC-UHFFFAOYSA-N
XLogP6.50
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-ethyl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene 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

2,2'-Di-4-pyridinyl-5,5'-bi-1H-benzimidazole
CID 16659285
Apto-253
CID 11960271
Methylproamine
CID 448201
N-(2-aminoethyl)-12-methyl-12,14,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1,3,5,7,9,11(15),13,16-octaen-16-amine
CID 9900652
6-methyl-2-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
CID 11168481
Way-207024
CID 11496610
2-(4-methyl-1H-1,3-benzodiazol-2-yl)quinoxaline
CID 11521761
(8S)-N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11610819
7-(5,6-Dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)quinazoline-2,4-diamine
CID 56595784
1-[3-(4,6-dimethyl-1H-benzimidazol-2-yl)-5-(3,5-dimethylphenyl)-4-pyridyl]piperidin-4-amine
CID 72943279
2-quinolin-8-yl-1H-benzimidazole-6-carboximidamide
CID 22628840
2-isoquinolin-1-yl-1H-benzimidazole-6-carboximidamide
CID 22628842

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene?
The IUPAC name of 4-ethyl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene (CID 139299062) is 4-ethyl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene.
What is the SMILES notation for 4-ethyl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene?
The canonical SMILES for 4-ethyl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene is CCc1nc2c3ccc(-c4ccc5c(c4)CCc4[nH]c(C(C)C)nc4-5)cc3c3cncnc3c2[nH]1.
What is the InChIKey of 4-ethyl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene?
The InChIKey is LNBPHSNTEXHXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6/c1-4-24-33-27-20-9-6-17(12-21(20)22-13-30-14-31-26(22)28(27)34-24)16-5-8-19-18(11-16)7-10-23-25(19)35-29(32-23)15(2)3/h5-6,8-9,11-15H,4,7,10H2,1-3H3,(H,32,35)(H,33,34).
What are the key properties of 4-ethyl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene?
4-ethyl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene has a molecular weight of 458.57 g/mol, XLogP of 6.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-15-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene is sourced from PubChem (CID 139299062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).