N-[(1R,5S)-8-[2-hydroxy-3-(methylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide

C22H33N5O3 — CID 66879335

IUPACN-[(1R,5S)-8-[2-hydroxy-3-(methylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
SMILESCNCC(O)CN1[C@@H]2CC[C@H]1CC(NC(=O)n1c(=O)n(C(C)C)c3ccccc31)C2
InChIInChI=1S/C22H33N5O3/c1-14(2)26-19-6-4-5-7-20(19)27(22(26)30)21(29)24-15-10-16-8-9-17(11-15)25(16)13-18(28)12-23-3/h4-7,14-18,23,28H,8-13H2,1-3H3,(H,24,29)/t15?,16-,17+,18?
InChIKeyYBSBLMKPNRGMOE-ZTOOSOLZSA-N
MW415.54 g/mol
LogP1.52
Rot. Bonds6

About N-[(1R,5S)-8-[2-hydroxy-3-(methylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide

N-[(1R,5S)-8-[2-hydroxy-3-(methylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide (PubChem CID 66879335) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[(1R,5S)-8-[2-hydroxy-3-(methylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-8-[2-hydroxy-3-(methylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
PubChem CID66879335
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC NameN-[(1R,5S)-8-[2-hydroxy-3-(methylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
SMILESCNCC(O)CN1[C@@H]2CC[C@H]1CC(NC(=O)n1c(=O)n(C(C)C)c3ccccc31)C2
InChIInChI=1S/C22H33N5O3/c1-14(2)26-19-6-4-5-7-20(19)27(22(26)30)21(29)24-15-10-16-8-9-17(11-15)25(16)13-18(28)12-23-3/h4-7,14-18,23,28H,8-13H2,1-3H3,(H,24,29)/t15?,16-,17+,18?
InChIKeyYBSBLMKPNRGMOE-ZTOOSOLZSA-N
XLogP1.52
TPSA91.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1R,5S)-8-[2-hydroxy-3-(methylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide with MolForge

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Related Compounds

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
4-hydroxy-N-[(1R,5S)-8-[2-hydroxy-3-(methylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 91144006
N-[(1R,5S)-8-[(2R)-2-hydroxy-3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
CID 15605606
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
CID 56667709
N-[(1S,5R)-8-[2-hydroxy-3-(methylcarbamoylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 70695322
3-[3-[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-(dimethylcarbamoyloxy)piperidine-1-carboxylate
CID 24992995
N-[8-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 140539313
N-[(1S,5R)-8-[(2R)-2-hydroxy-3-(methylsulfonylmethylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 56603795
acetylene;N-[1-[3-[acetyl(methyl)amino]propyl]-2-methyl-6-methylidenepiperidin-4-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
CID 143366730
(2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[(2R)-3-[acetyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 68857641
N-[8-[(2R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 11577358
methyl N-[2-hydroxy-3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-methylcarbamate
CID 70684790

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-8-[2-hydroxy-3-(methylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
The IUPAC name of N-[(1R,5S)-8-[2-hydroxy-3-(methylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide (CID 66879335) is N-[(1R,5S)-8-[2-hydroxy-3-(methylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide.
What is the SMILES notation for N-[(1R,5S)-8-[2-hydroxy-3-(methylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
The canonical SMILES for N-[(1R,5S)-8-[2-hydroxy-3-(methylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide is CNCC(O)CN1[C@@H]2CC[C@H]1CC(NC(=O)n1c(=O)n(C(C)C)c3ccccc31)C2.
What is the InChIKey of N-[(1R,5S)-8-[2-hydroxy-3-(methylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
The InChIKey is YBSBLMKPNRGMOE-ZTOOSOLZSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-14(2)26-19-6-4-5-7-20(19)27(22(26)30)21(29)24-15-10-16-8-9-17(11-15)25(16)13-18(28)12-23-3/h4-7,14-18,23,28H,8-13H2,1-3H3,(H,24,29)/t15?,16-,17+,18?.
What are the key properties of N-[(1R,5S)-8-[2-hydroxy-3-(methylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
N-[(1R,5S)-8-[2-hydroxy-3-(methylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-8-[2-hydroxy-3-(methylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide is sourced from PubChem (CID 66879335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).