(3S,5R)-4-[[3-(3-hydroxypropanimidoyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol

C21H27N3O2 — CID 58146433

IUPAC(3S,5R)-4-[[3-(3-hydroxypropanimidoyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
SMILES[H]/N=C(\CCO)c1cnc2c(c1NC1[C@@H]3CC4C[C@H]1CC(O)(C4)C3)C=CC2
InChIInChI=1S/C21H27N3O2/c22-17(4-5-25)16-11-23-18-3-1-2-15(18)20(16)24-19-13-6-12-7-14(19)10-21(26,8-12)9-13/h1-2,11-14,19,22,25-26H,3-10H2,(H,23,24)/b22-17+/t12?,13-,14+,19?,21?
InChIKeyYSCNKRUOARIJPS-HJGUYGCRSA-N
MW353.47 g/mol
LogP2.75
Rot. Bonds5

About (3S,5R)-4-[[3-(3-hydroxypropanimidoyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol

(3S,5R)-4-[[3-(3-hydroxypropanimidoyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol (PubChem CID 58146433) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (3S,5R)-4-[[3-(3-hydroxypropanimidoyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol.

Molecular Properties

Compound Name(3S,5R)-4-[[3-(3-hydroxypropanimidoyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
PubChem CID58146433
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(3S,5R)-4-[[3-(3-hydroxypropanimidoyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
SMILES[H]/N=C(\CCO)c1cnc2c(c1NC1[C@@H]3CC4C[C@H]1CC(O)(C4)C3)C=CC2
InChIInChI=1S/C21H27N3O2/c22-17(4-5-25)16-11-23-18-3-1-2-15(18)20(16)24-19-13-6-12-7-14(19)10-21(26,8-12)9-13/h1-2,11-14,19,22,25-26H,3-10H2,(H,23,24)/b22-17+/t12?,13-,14+,19?,21?
InChIKeyYSCNKRUOARIJPS-HJGUYGCRSA-N
XLogP2.75
TPSA89.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-4-[[3-(3-hydroxypropanimidoyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
The IUPAC name of (3S,5R)-4-[[3-(3-hydroxypropanimidoyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol (CID 58146433) is (3S,5R)-4-[[3-(3-hydroxypropanimidoyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol.
What is the SMILES notation for (3S,5R)-4-[[3-(3-hydroxypropanimidoyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
The canonical SMILES for (3S,5R)-4-[[3-(3-hydroxypropanimidoyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol is [H]/N=C(\CCO)c1cnc2c(c1NC1[C@@H]3CC4C[C@H]1CC(O)(C4)C3)C=CC2.
What is the InChIKey of (3S,5R)-4-[[3-(3-hydroxypropanimidoyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
The InChIKey is YSCNKRUOARIJPS-HJGUYGCRSA-N. The full InChI is InChI=1S/C21H27N3O2/c22-17(4-5-25)16-11-23-18-3-1-2-15(18)20(16)24-19-13-6-12-7-14(19)10-21(26,8-12)9-13/h1-2,11-14,19,22,25-26H,3-10H2,(H,23,24)/b22-17+/t12?,13-,14+,19?,21?.
What are the key properties of (3S,5R)-4-[[3-(3-hydroxypropanimidoyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
(3S,5R)-4-[[3-(3-hydroxypropanimidoyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol has a molecular weight of 353.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-[[3-(3-hydroxypropanimidoyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol is sourced from PubChem (CID 58146433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).