hexyl N-[amino-[4-[[5-[hydroxy-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylamino]methyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamate

C37H43N9O4 — CID 123429191

IUPAChexyl N-[amino-[4-[[5-[hydroxy-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylamino]methyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamate
SMILESCCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(O)N(CCC(=O)Nc4ccccn4)c4ccccn4)ccc3n2C)cc1
InChIInChI=1S/C37H43N9O4/c1-3-4-5-10-23-50-37(49)44-35(38)26-13-16-28(17-14-26)41-25-33-42-29-24-27(15-18-30(29)45(33)2)36(48)46(32-12-7-9-21-40-32)22-19-34(47)43-31-11-6-8-20-39-31/h6-9,11-18,20-21,24,36,41,48H,3-5,10,19,22-23,25H2,1-2H3,(H2,38,44,49)(H,39,43,47)
InChIKeyDSWKXNIUJKOEGZ-UHFFFAOYSA-N
MW677.81 g/mol
LogP5.92
Rot. Bonds16

About hexyl N-[amino-[4-[[5-[hydroxy-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylamino]methyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamate

hexyl N-[amino-[4-[[5-[hydroxy-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylamino]methyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamate (PubChem CID 123429191) has the molecular formula C37H43N9O4 and a molecular weight of 677.81 g/mol. Its IUPAC name is hexyl N-[amino-[4-[[5-[hydroxy-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylamino]methyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamate.

Molecular Properties

Compound Namehexyl N-[amino-[4-[[5-[hydroxy-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylamino]methyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamate
PubChem CID123429191
Molecular FormulaC37H43N9O4
Molecular Weight677.81 g/mol
Exact Mass677.34
IUPAC Namehexyl N-[amino-[4-[[5-[hydroxy-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylamino]methyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamate
SMILESCCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(O)N(CCC(=O)Nc4ccccn4)c4ccccn4)ccc3n2C)cc1
InChIInChI=1S/C37H43N9O4/c1-3-4-5-10-23-50-37(49)44-35(38)26-13-16-28(17-14-26)41-25-33-42-29-24-27(15-18-30(29)45(33)2)36(48)46(32-12-7-9-21-40-32)22-19-34(47)43-31-11-6-8-20-39-31/h6-9,11-18,20-21,24,36,41,48H,3-5,10,19,22-23,25H2,1-2H3,(H2,38,44,49)(H,39,43,47)
InChIKeyDSWKXNIUJKOEGZ-UHFFFAOYSA-N
XLogP5.92
TPSA172.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze hexyl N-[amino-[4-[[5-[hydroxy-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylamino]methyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamate with MolForge

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Related Compounds

benzyl 3-((4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)methyl)piperidine-1-carboxylate
CID 9867983
2-[1-(1-Benzyloxycarbonylpiperidin-3-yl)-ethylamino]-4-[benzimidazol-1-yl]pyrimidine
CID 15550584
(R)-2-(1H-benzo[d]imidazol-2-yl)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)acetamide
CID 46881530
(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-3-(1-methyl-1H-benzo[d]imidazol-2-yl)propanamide
CID 46881753
2-[1-(1-Benzyloxycarbonylpiperidin-4-yl)methyl-amino]-4-[benzimidazol-1-yl]pyrimidine
CID 9803404
benzyl 2-((4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)methyl)piperidine-1-carboxylate
CID 9867984
US10894784, Example 96.01
CID 129245564
US10894784, Example 97.01
CID 129245591
[1-[2-(2,2-Dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol
CID 10276015
[1-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]methanol
CID 11268488
[1-(6-{[1-(4-fluorophenyl)ethyl]amino}pyrazin-2-yl)-1H-benzimidazol-6-yl]methanol
CID 11337446
[1-[6-[1-(4-Fluorophenyl)ethylamino]pyrazin-2-yl]benzimidazol-5-yl]methanol
CID 11405821

Frequently Asked Questions

What is the IUPAC name of hexyl N-[amino-[4-[[5-[hydroxy-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylamino]methyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamate?
The IUPAC name of hexyl N-[amino-[4-[[5-[hydroxy-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylamino]methyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamate (CID 123429191) is hexyl N-[amino-[4-[[5-[hydroxy-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylamino]methyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamate.
What is the SMILES notation for hexyl N-[amino-[4-[[5-[hydroxy-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylamino]methyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamate?
The canonical SMILES for hexyl N-[amino-[4-[[5-[hydroxy-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylamino]methyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamate is CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(O)N(CCC(=O)Nc4ccccn4)c4ccccn4)ccc3n2C)cc1.
What is the InChIKey of hexyl N-[amino-[4-[[5-[hydroxy-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylamino]methyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamate?
The InChIKey is DSWKXNIUJKOEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N9O4/c1-3-4-5-10-23-50-37(49)44-35(38)26-13-16-28(17-14-26)41-25-33-42-29-24-27(15-18-30(29)45(33)2)36(48)46(32-12-7-9-21-40-32)22-19-34(47)43-31-11-6-8-20-39-31/h6-9,11-18,20-21,24,36,41,48H,3-5,10,19,22-23,25H2,1-2H3,(H2,38,44,49)(H,39,43,47).
What are the key properties of hexyl N-[amino-[4-[[5-[hydroxy-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylamino]methyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamate?
hexyl N-[amino-[4-[[5-[hydroxy-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylamino]methyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamate has a molecular weight of 677.81 g/mol, XLogP of 5.92, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-[amino-[4-[[5-[hydroxy-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylamino]methyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]carbamate is sourced from PubChem (CID 123429191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).