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

C19H24N2O2 — CID 58146667

IUPAC(3R,5S)-4-[[3-(hydroxymethyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
SMILESOCc1cnc2c(c1NC1[C@@H]3CC4C[C@H]1CC(O)(C4)C3)C=CC2
InChIInChI=1S/C19H24N2O2/c22-10-14-9-20-16-3-1-2-15(16)18(14)21-17-12-4-11-5-13(17)8-19(23,6-11)7-12/h1-2,9,11-13,17,22-23H,3-8,10H2,(H,20,21)/t11?,12-,13+,17?,19?
InChIKeyRPPKUFHXKVYVSQ-HTEVIBIDSA-N
MW312.41 g/mol
LogP2.49
Rot. Bonds3

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

(3R,5S)-4-[[3-(hydroxymethyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol (PubChem CID 58146667) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3R,5S)-4-[[3-(hydroxymethyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol.

Molecular Properties

Compound Name(3R,5S)-4-[[3-(hydroxymethyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
PubChem CID58146667
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name(3R,5S)-4-[[3-(hydroxymethyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
SMILESOCc1cnc2c(c1NC1[C@@H]3CC4C[C@H]1CC(O)(C4)C3)C=CC2
InChIInChI=1S/C19H24N2O2/c22-10-14-9-20-16-3-1-2-15(16)18(14)21-17-12-4-11-5-13(17)8-19(23,6-11)7-12/h1-2,9,11-13,17,22-23H,3-8,10H2,(H,20,21)/t11?,12-,13+,17?,19?
InChIKeyRPPKUFHXKVYVSQ-HTEVIBIDSA-N
XLogP2.49
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-[[3-(hydroxymethyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
The IUPAC name of (3R,5S)-4-[[3-(hydroxymethyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol (CID 58146667) is (3R,5S)-4-[[3-(hydroxymethyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol.
What is the SMILES notation for (3R,5S)-4-[[3-(hydroxymethyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
The canonical SMILES for (3R,5S)-4-[[3-(hydroxymethyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol is OCc1cnc2c(c1NC1[C@@H]3CC4C[C@H]1CC(O)(C4)C3)C=CC2.
What is the InChIKey of (3R,5S)-4-[[3-(hydroxymethyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
The InChIKey is RPPKUFHXKVYVSQ-HTEVIBIDSA-N. The full InChI is InChI=1S/C19H24N2O2/c22-10-14-9-20-16-3-1-2-15(16)18(14)21-17-12-4-11-5-13(17)8-19(23,6-11)7-12/h1-2,9,11-13,17,22-23H,3-8,10H2,(H,20,21)/t11?,12-,13+,17?,19?.
What are the key properties of (3R,5S)-4-[[3-(hydroxymethyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
(3R,5S)-4-[[3-(hydroxymethyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol has a molecular weight of 312.41 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-[[3-(hydroxymethyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol is sourced from PubChem (CID 58146667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).