hexyl N-[4-[[1-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylcarbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate

C37H41N9O4 — CID 144740646

IUPAChexyl N-[4-[[1-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylcarbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)Nc4ccccn4)c4ccccn4)ccc3n2C)cc1
InChIInChI=1S/C37H41N9O4/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/h6-9,11-18,20-21,24,41H,3-5,10,19,22-23,25H2,1-2H3,(H2,38,44,49)(H,39,43,47)
InChIKeyAKAJFRRJIOTETC-UHFFFAOYSA-N
MW675.79 g/mol
LogP6.28
Rot. Bonds15

About hexyl N-[4-[[1-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylcarbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate

hexyl N-[4-[[1-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylcarbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate (PubChem CID 144740646) has the molecular formula C37H41N9O4 and a molecular weight of 675.79 g/mol. Its IUPAC name is hexyl N-[4-[[1-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylcarbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate.

Molecular Properties

Compound Namehexyl N-[4-[[1-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylcarbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate
PubChem CID144740646
Molecular FormulaC37H41N9O4
Molecular Weight675.79 g/mol
Exact Mass675.33
IUPAC Namehexyl N-[4-[[1-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylcarbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)Nc4ccccn4)c4ccccn4)ccc3n2C)cc1
InChIInChI=1S/C37H41N9O4/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/h6-9,11-18,20-21,24,41H,3-5,10,19,22-23,25H2,1-2H3,(H2,38,44,49)(H,39,43,47)
InChIKeyAKAJFRRJIOTETC-UHFFFAOYSA-N
XLogP6.28
TPSA167.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.79
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl N-[4-[[1-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylcarbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate?
The IUPAC name of hexyl N-[4-[[1-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylcarbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate (CID 144740646) is hexyl N-[4-[[1-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylcarbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate.
What is the SMILES notation for hexyl N-[4-[[1-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylcarbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate?
The canonical SMILES for hexyl N-[4-[[1-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylcarbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)Nc4ccccn4)c4ccccn4)ccc3n2C)cc1.
What is the InChIKey of hexyl N-[4-[[1-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylcarbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate?
The InChIKey is AKAJFRRJIOTETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N9O4/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/h6-9,11-18,20-21,24,41H,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-[4-[[1-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylcarbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate?
hexyl N-[4-[[1-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylcarbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate has a molecular weight of 675.79 g/mol, XLogP of 6.28, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-[4-[[1-methyl-5-[[3-oxo-3-(pyridin-2-ylamino)propyl]-pyridin-2-ylcarbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 144740646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).