ethyl 4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboximidate

C21H27N3O2 — CID 58146309

IUPACethyl 4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboximidate
SMILES[H]/N=C(\OCC)c1cnc2c(c1NC1C3CC4CC1CC(O)(C4)C3)C=CC2
InChIInChI=1S/C21H27N3O2/c1-2-26-20(22)16-11-23-17-5-3-4-15(17)19(16)24-18-13-6-12-7-14(18)10-21(25,8-12)9-13/h3-4,11-14,18,22,25H,2,5-10H2,1H3,(H,23,24)/b22-20-
InChIKeyHZRLGRWCKMXFSA-XDOYNYLZSA-N
MW353.47 g/mol
LogP3.36
Rot. Bonds4

About ethyl 4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboximidate

ethyl 4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboximidate (PubChem CID 58146309) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is ethyl 4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboximidate.

Molecular Properties

Compound Nameethyl 4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboximidate
PubChem CID58146309
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Nameethyl 4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboximidate
SMILES[H]/N=C(\OCC)c1cnc2c(c1NC1C3CC4CC1CC(O)(C4)C3)C=CC2
InChIInChI=1S/C21H27N3O2/c1-2-26-20(22)16-11-23-17-5-3-4-15(17)19(16)24-18-13-6-12-7-14(18)10-21(25,8-12)9-13/h3-4,11-14,18,22,25H,2,5-10H2,1H3,(H,23,24)/b22-20-
InChIKeyHZRLGRWCKMXFSA-XDOYNYLZSA-N
XLogP3.36
TPSA78.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboximidate?
The IUPAC name of ethyl 4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboximidate (CID 58146309) is ethyl 4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboximidate.
What is the SMILES notation for ethyl 4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboximidate?
The canonical SMILES for ethyl 4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboximidate is [H]/N=C(\OCC)c1cnc2c(c1NC1C3CC4CC1CC(O)(C4)C3)C=CC2.
What is the InChIKey of ethyl 4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboximidate?
The InChIKey is HZRLGRWCKMXFSA-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-26-20(22)16-11-23-17-5-3-4-15(17)19(16)24-18-13-6-12-7-14(18)10-21(25,8-12)9-13/h3-4,11-14,18,22,25H,2,5-10H2,1H3,(H,23,24)/b22-20-.
What are the key properties of ethyl 4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboximidate?
ethyl 4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboximidate has a molecular weight of 353.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboximidate is sourced from PubChem (CID 58146309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).