(1R,5S)-8-benzyl-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide

C26H32N2O3 — CID 70099398

IUPAC(1R,5S)-8-benzyl-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCOc1ccc(OC)c2c1CC(NC(=O)C1C[C@H]3CC[C@@H](C1)N3Cc1ccccc1)C2
InChIInChI=1S/C26H32N2O3/c1-30-24-10-11-25(31-2)23-15-19(14-22(23)24)27-26(29)18-12-20-8-9-21(13-18)28(20)16-17-6-4-3-5-7-17/h3-7,10-11,18-21H,8-9,12-16H2,1-2H3,(H,27,29)/t18?,20-,21+
InChIKeyTZAIPAVBUCFPNJ-VCSGRIEYSA-N
MW420.55 g/mol
LogP3.73
Rot. Bonds6

About (1R,5S)-8-benzyl-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide

(1R,5S)-8-benzyl-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 70099398) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is (1R,5S)-8-benzyl-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name(1R,5S)-8-benzyl-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID70099398
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name(1R,5S)-8-benzyl-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCOc1ccc(OC)c2c1CC(NC(=O)C1C[C@H]3CC[C@@H](C1)N3Cc1ccccc1)C2
InChIInChI=1S/C26H32N2O3/c1-30-24-10-11-25(31-2)23-15-19(14-22(23)24)27-26(29)18-12-20-8-9-21(13-18)28(20)16-17-6-4-3-5-7-17/h3-7,10-11,18-21H,8-9,12-16H2,1-2H3,(H,27,29)/t18?,20-,21+
InChIKeyTZAIPAVBUCFPNJ-VCSGRIEYSA-N
XLogP3.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-8-benzyl-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide with MolForge

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Related Compounds

methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-methoxy-5-methylphenyl)methanone
CID 171947109
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxybenzamide;hydrochloride
CID 3059281
N-(4-acetamido-5-chloro-2-methoxyphenyl)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 54130453
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone
CID 171940451
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2,4,5-trimethoxybenzamide
CID 3059383
N-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide
CID 1461856
N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)propanamide
CID 22001671
(2S,4S)-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methylpiperidine-4-carboxamide
CID 120636405
3-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)cyclopentane-1-carboxamide;dihydrochloride
CID 119885996
3-amino-N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)cyclohexane-1-carboxamide
CID 119886001
1-[(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methoxyphenyl)urea
CID 98110150

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-benzyl-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of (1R,5S)-8-benzyl-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide (CID 70099398) is (1R,5S)-8-benzyl-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for (1R,5S)-8-benzyl-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for (1R,5S)-8-benzyl-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide is COc1ccc(OC)c2c1CC(NC(=O)C1C[C@H]3CC[C@@H](C1)N3Cc1ccccc1)C2.
What is the InChIKey of (1R,5S)-8-benzyl-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is TZAIPAVBUCFPNJ-VCSGRIEYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-30-24-10-11-25(31-2)23-15-19(14-22(23)24)27-26(29)18-12-20-8-9-21(13-18)28(20)16-17-6-4-3-5-7-17/h3-7,10-11,18-21H,8-9,12-16H2,1-2H3,(H,27,29)/t18?,20-,21+.
What are the key properties of (1R,5S)-8-benzyl-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
(1R,5S)-8-benzyl-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 420.55 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-benzyl-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 70099398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).