N-[8-[3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide

C23H33N5O4 — CID 59641759

IUPACN-[8-[3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
SMILESCC(C)n1c(=O)n(C(=O)NC2CC3CCC(C2)N3CC(O)CN(C)C=O)c2ccccc21
InChIInChI=1S/C23H33N5O4/c1-15(2)27-20-6-4-5-7-21(20)28(23(27)32)22(31)24-16-10-17-8-9-18(11-16)26(17)13-19(30)12-25(3)14-29/h4-7,14-19,30H,8-13H2,1-3H3,(H,24,31)
InChIKeyQFMWHOYHWXEDSP-UHFFFAOYSA-N
MW443.55 g/mol
LogP1.39
Rot. Bonds7

About N-[8-[3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide

N-[8-[3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide (PubChem CID 59641759) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[8-[3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[8-[3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
PubChem CID59641759
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC NameN-[8-[3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
SMILESCC(C)n1c(=O)n(C(=O)NC2CC3CCC(C2)N3CC(O)CN(C)C=O)c2ccccc21
InChIInChI=1S/C23H33N5O4/c1-15(2)27-20-6-4-5-7-21(20)28(23(27)32)22(31)24-16-10-17-8-9-18(11-16)26(17)13-19(30)12-25(3)14-29/h4-7,14-19,30H,8-13H2,1-3H3,(H,24,31)
InChIKeyQFMWHOYHWXEDSP-UHFFFAOYSA-N
XLogP1.39
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[8-[3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
The IUPAC name of N-[8-[3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide (CID 59641759) is N-[8-[3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide.
What is the SMILES notation for N-[8-[3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
The canonical SMILES for N-[8-[3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide is CC(C)n1c(=O)n(C(=O)NC2CC3CCC(C2)N3CC(O)CN(C)C=O)c2ccccc21.
What is the InChIKey of N-[8-[3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
The InChIKey is QFMWHOYHWXEDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-15(2)27-20-6-4-5-7-21(20)28(23(27)32)22(31)24-16-10-17-8-9-18(11-16)26(17)13-19(30)12-25(3)14-29/h4-7,14-19,30H,8-13H2,1-3H3,(H,24,31).
What are the key properties of N-[8-[3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
N-[8-[3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide is sourced from PubChem (CID 59641759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).