(E)-3-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]prop-2-enoic acid

C21H24N2O3 — CID 58146321

IUPAC(E)-3-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc2c(c1NC1C3CC4CC1CC(O)(C4)C3)C=CC2
InChIInChI=1S/C21H24N2O3/c24-18(25)5-4-13-11-22-17-3-1-2-16(17)20(13)23-19-14-6-12-7-15(19)10-21(26,8-12)9-14/h1-2,4-5,11-12,14-15,19,26H,3,6-10H2,(H,22,23)(H,24,25)/b5-4+
InChIKeyCNBIFHOLDVSEBQ-SNAWJCMRSA-N
MW352.43 g/mol
LogP3.10
Rot. Bonds4

About (E)-3-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]prop-2-enoic acid

(E)-3-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]prop-2-enoic acid (PubChem CID 58146321) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (E)-3-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]prop-2-enoic acid
PubChem CID58146321
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(E)-3-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc2c(c1NC1C3CC4CC1CC(O)(C4)C3)C=CC2
InChIInChI=1S/C21H24N2O3/c24-18(25)5-4-13-11-22-17-3-1-2-16(17)20(13)23-19-14-6-12-7-15(19)10-21(26,8-12)9-14/h1-2,4-5,11-12,14-15,19,26H,3,6-10H2,(H,22,23)(H,24,25)/b5-4+
InChIKeyCNBIFHOLDVSEBQ-SNAWJCMRSA-N
XLogP3.10
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]prop-2-enoic acid (CID 58146321) is (E)-3-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnc2c(c1NC1C3CC4CC1CC(O)(C4)C3)C=CC2.
What is the InChIKey of (E)-3-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is CNBIFHOLDVSEBQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-18(25)5-4-13-11-22-17-3-1-2-16(17)20(13)23-19-14-6-12-7-15(19)10-21(26,8-12)9-14/h1-2,4-5,11-12,14-15,19,26H,3,6-10H2,(H,22,23)(H,24,25)/b5-4+.
What are the key properties of (E)-3-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]prop-2-enoic acid?
(E)-3-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 352.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 58146321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).