[(1S,5R)-8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid

C25H32N4O3 — CID 67404716

IUPAC[(1S,5R)-8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCc2ccccc2)cn1
InChIInChI=1S/C25H32N4O3/c1-25(2,3)29(24(31)32)21-13-19-10-11-20(14-21)28(19)22-12-9-18(16-26-22)23(30)27-15-17-7-5-4-6-8-17/h4-9,12,16,19-21H,10-11,13-15H2,1-3H3,(H,27,30)(H,31,32)/t19-,20+,21?
InChIKeyMQLNHRLKYAOEBL-WCRBZPEASA-N
MW436.56 g/mol
LogP4.29
Rot. Bonds5

About [(1S,5R)-8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid

[(1S,5R)-8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid (PubChem CID 67404716) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is [(1S,5R)-8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(1S,5R)-8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid
PubChem CID67404716
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name[(1S,5R)-8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCc2ccccc2)cn1
InChIInChI=1S/C25H32N4O3/c1-25(2,3)29(24(31)32)21-13-19-10-11-20(14-21)28(19)22-12-9-18(16-26-22)23(30)27-15-17-7-5-4-6-8-17/h4-9,12,16,19-21H,10-11,13-15H2,1-3H3,(H,27,30)(H,31,32)/t19-,20+,21?
InChIKeyMQLNHRLKYAOEBL-WCRBZPEASA-N
XLogP4.29
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S,5R)-8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid with MolForge

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Related Compounds

[8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid
CID 67404720
N-benzyl-6-[(1S,5R)-3-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
CID 67404128
N-[(4-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
CID 25271239
N-[(4-chlorophenyl)methyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
CID 67404042
N-[(3-fluorophenyl)methyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
CID 67402728
N-benzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxamide
CID 109155589
6-[3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 67276308
N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxamide
CID 109155580
N-benzyl-6-(2-methoxyethylamino)pyridine-3-carboxamide
CID 109152863
N-[(2-chlorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
CID 25268099
acetic acid;6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]pyridine-3-carboxamide
CID 67405046
N-benzyl-6-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 3916665

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid?
The IUPAC name of [(1S,5R)-8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid (CID 67404716) is [(1S,5R)-8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(1S,5R)-8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(1S,5R)-8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCc2ccccc2)cn1.
What is the InChIKey of [(1S,5R)-8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid?
The InChIKey is MQLNHRLKYAOEBL-WCRBZPEASA-N. The full InChI is InChI=1S/C25H32N4O3/c1-25(2,3)29(24(31)32)21-13-19-10-11-20(14-21)28(19)22-12-9-18(16-26-22)23(30)27-15-17-7-5-4-6-8-17/h4-9,12,16,19-21H,10-11,13-15H2,1-3H3,(H,27,30)(H,31,32)/t19-,20+,21?.
What are the key properties of [(1S,5R)-8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid?
[(1S,5R)-8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid has a molecular weight of 436.56 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67404716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).