4-[3-methyl-4-[2-(4-methyl-3H-inden-1-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol

C27H29N3O — CID 58287282

IUPAC4-[3-methyl-4-[2-(4-methyl-3H-inden-1-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESCc1cc(Nc2ccnc3c2CCC3O)ccc1NCCC1=CCc2c(C)cccc21
InChIInChI=1S/C27H29N3O/c1-17-4-3-5-22-19(6-8-21(17)22)12-14-28-24-10-7-20(16-18(24)2)30-25-13-15-29-27-23(25)9-11-26(27)31/h3-7,10,13,15-16,26,28,31H,8-9,11-12,14H2,1-2H3,(H,29,30)
InChIKeyPSNJKFJKULHPNE-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.86
Rot. Bonds6

About 4-[3-methyl-4-[2-(4-methyl-3H-inden-1-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol

4-[3-methyl-4-[2-(4-methyl-3H-inden-1-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (PubChem CID 58287282) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-[3-methyl-4-[2-(4-methyl-3H-inden-1-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.

Molecular Properties

Compound Name4-[3-methyl-4-[2-(4-methyl-3H-inden-1-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
PubChem CID58287282
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name4-[3-methyl-4-[2-(4-methyl-3H-inden-1-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESCc1cc(Nc2ccnc3c2CCC3O)ccc1NCCC1=CCc2c(C)cccc21
InChIInChI=1S/C27H29N3O/c1-17-4-3-5-22-19(6-8-21(17)22)12-14-28-24-10-7-20(16-18(24)2)30-25-13-15-29-27-23(25)9-11-26(27)31/h3-7,10,13,15-16,26,28,31H,8-9,11-12,14H2,1-2H3,(H,29,30)
InChIKeyPSNJKFJKULHPNE-UHFFFAOYSA-N
XLogP5.86
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-[2-(4-methyl-3H-inden-1-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The IUPAC name of 4-[3-methyl-4-[2-(4-methyl-3H-inden-1-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (CID 58287282) is 4-[3-methyl-4-[2-(4-methyl-3H-inden-1-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.
What is the SMILES notation for 4-[3-methyl-4-[2-(4-methyl-3H-inden-1-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The canonical SMILES for 4-[3-methyl-4-[2-(4-methyl-3H-inden-1-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is Cc1cc(Nc2ccnc3c2CCC3O)ccc1NCCC1=CCc2c(C)cccc21.
What is the InChIKey of 4-[3-methyl-4-[2-(4-methyl-3H-inden-1-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The InChIKey is PSNJKFJKULHPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O/c1-17-4-3-5-22-19(6-8-21(17)22)12-14-28-24-10-7-20(16-18(24)2)30-25-13-15-29-27-23(25)9-11-26(27)31/h3-7,10,13,15-16,26,28,31H,8-9,11-12,14H2,1-2H3,(H,29,30).
What are the key properties of 4-[3-methyl-4-[2-(4-methyl-3H-inden-1-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
4-[3-methyl-4-[2-(4-methyl-3H-inden-1-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol has a molecular weight of 411.55 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-[2-(4-methyl-3H-inden-1-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is sourced from PubChem (CID 58287282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).