N-heptan-4-yl-1,2-dimethyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzimidazole-5-carboxamide

C26H40N4O — CID 97027310

IUPACN-heptan-4-yl-1,2-dimethyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzimidazole-5-carboxamide
SMILESCCCC(CCC)N(CC1C[C@H]2CC[C@@H](C1)N2C)C(=O)c1ccc2c(c1)nc(C)n2C
InChIInChI=1S/C26H40N4O/c1-6-8-21(9-7-2)30(17-19-14-22-11-12-23(15-19)29(22)5)26(31)20-10-13-25-24(16-20)27-18(3)28(25)4/h10,13,16,19,21-23H,6-9,11-12,14-15,17H2,1-5H3/t19?,22-,23+
InChIKeyOERSMIRFGJUCGK-VKGMXUHCSA-N
MW424.63 g/mol
LogP5.17
Rot. Bonds8

About N-heptan-4-yl-1,2-dimethyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzimidazole-5-carboxamide

N-heptan-4-yl-1,2-dimethyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 97027310) has the molecular formula C26H40N4O and a molecular weight of 424.63 g/mol. Its IUPAC name is N-heptan-4-yl-1,2-dimethyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-heptan-4-yl-1,2-dimethyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzimidazole-5-carboxamide
PubChem CID97027310
Molecular FormulaC26H40N4O
Molecular Weight424.63 g/mol
Exact Mass424.32
IUPAC NameN-heptan-4-yl-1,2-dimethyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzimidazole-5-carboxamide
SMILESCCCC(CCC)N(CC1C[C@H]2CC[C@@H](C1)N2C)C(=O)c1ccc2c(c1)nc(C)n2C
InChIInChI=1S/C26H40N4O/c1-6-8-21(9-7-2)30(17-19-14-22-11-12-23(15-19)29(22)5)26(31)20-10-13-25-24(16-20)27-18(3)28(25)4/h10,13,16,19,21-23H,6-9,11-12,14-15,17H2,1-5H3/t19?,22-,23+
InChIKeyOERSMIRFGJUCGK-VKGMXUHCSA-N
XLogP5.17
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-heptan-4-yl-1,2-dimethyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-heptan-4-yl-1,2-dimethyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzimidazole-5-carboxamide (CID 97027310) is N-heptan-4-yl-1,2-dimethyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-heptan-4-yl-1,2-dimethyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-heptan-4-yl-1,2-dimethyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzimidazole-5-carboxamide is CCCC(CCC)N(CC1C[C@H]2CC[C@@H](C1)N2C)C(=O)c1ccc2c(c1)nc(C)n2C.
What is the InChIKey of N-heptan-4-yl-1,2-dimethyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is OERSMIRFGJUCGK-VKGMXUHCSA-N. The full InChI is InChI=1S/C26H40N4O/c1-6-8-21(9-7-2)30(17-19-14-22-11-12-23(15-19)29(22)5)26(31)20-10-13-25-24(16-20)27-18(3)28(25)4/h10,13,16,19,21-23H,6-9,11-12,14-15,17H2,1-5H3/t19?,22-,23+.
What are the key properties of N-heptan-4-yl-1,2-dimethyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzimidazole-5-carboxamide?
N-heptan-4-yl-1,2-dimethyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 424.63 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-4-yl-1,2-dimethyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 97027310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).