benzyl 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxylate

C29H31N3O3 — CID 58146771

IUPACbenzyl 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxylate
SMILESN#CCCOC12CC3CC(C1)C(Nc1c(C(=O)OCc4ccccc4)cnc4c1C=CC4)C(C3)C2
InChIInChI=1S/C29H31N3O3/c30-10-5-11-35-29-14-20-12-21(15-29)26(22(13-20)16-29)32-27-23-8-4-9-25(23)31-17-24(27)28(33)34-18-19-6-2-1-3-7-19/h1-4,6-8,17,20-22,26H,5,9,11-16,18H2,(H,31,32)
InChIKeyWVDWFAHAXPRCGF-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.30
Rot. Bonds8

About benzyl 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxylate

benzyl 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxylate (PubChem CID 58146771) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is benzyl 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxylate
PubChem CID58146771
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Namebenzyl 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxylate
SMILESN#CCCOC12CC3CC(C1)C(Nc1c(C(=O)OCc4ccccc4)cnc4c1C=CC4)C(C3)C2
InChIInChI=1S/C29H31N3O3/c30-10-5-11-35-29-14-20-12-21(15-29)26(22(13-20)16-29)32-27-23-8-4-9-25(23)31-17-24(27)28(33)34-18-19-6-2-1-3-7-19/h1-4,6-8,17,20-22,26H,5,9,11-16,18H2,(H,31,32)
InChIKeyWVDWFAHAXPRCGF-UHFFFAOYSA-N
XLogP5.30
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxylate with MolForge

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Related Compounds

1-[4-(2-adamantylamino)-7H-cyclopenta[b]pyridin-3-yl]ethanone
CID 58146624
3-(1-aminoethenyl)-N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7H-cyclopenta[b]pyridin-4-amine;1-[4-[(5-fluoro-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]ethanone;bis(1-[4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]ethanone);1-[4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-3-phenylpropan-1-one;1-[4-[[(1R,3S)-5-methoxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]ethanone;1-[4-[(5-methoxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]ethanone;6-methylpyridine-3-carbonitrile
CID 159344125
4-[[(1R,2R,3R,4R,5S)-4-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide
CID 123749490
[(3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]-1-adamantyl]methanol
CID 123428328
benzyl N-[(1S,3R)-5-[[[5-cyano-2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58325401
benzyl N-[5-[[[5-cyano-2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 76761148
4-[(2-oxo-2-phenylmethoxyethyl)amino]adamantane-1-carboxylic acid
CID 68512829
7-[(5-cyano-2-adamantyl)amino]-3H-pyrrolo[3,2-b]pyridine-6-carboxamide
CID 58146765
1-[4-(1-adamantylamino)-7H-cyclopenta[b]pyridin-3-yl]ethanone
CID 58146328
2-[(5-bromo-2-adamantyl)amino]-1-(4-chloro-7H-cyclopenta[b]pyridin-3-yl)ethanone
CID 58146564
6-[4-[5-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 58146548
benzyl 2-[(2-cyanoacetyl)amino]benzoate
CID 168523295

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxylate?
The IUPAC name of benzyl 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxylate (CID 58146771) is benzyl 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxylate.
What is the SMILES notation for benzyl 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxylate?
The canonical SMILES for benzyl 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxylate is N#CCCOC12CC3CC(C1)C(Nc1c(C(=O)OCc4ccccc4)cnc4c1C=CC4)C(C3)C2.
What is the InChIKey of benzyl 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxylate?
The InChIKey is WVDWFAHAXPRCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c30-10-5-11-35-29-14-20-12-21(15-29)26(22(13-20)16-29)32-27-23-8-4-9-25(23)31-17-24(27)28(33)34-18-19-6-2-1-3-7-19/h1-4,6-8,17,20-22,26H,5,9,11-16,18H2,(H,31,32).
What are the key properties of benzyl 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxylate?
benzyl 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxylate has a molecular weight of 469.59 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxylate is sourced from PubChem (CID 58146771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).