4-[[4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol

C26H26N4O2 — CID 25206372

IUPAC4-[[4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESOC1CCc2c(Nc3ccc4c(c3)OCCN4CCc3c[nH]c4ccccc34)ccnc21
InChIInChI=1S/C26H26N4O2/c31-24-8-6-20-22(9-11-27-26(20)24)29-18-5-7-23-25(15-18)32-14-13-30(23)12-10-17-16-28-21-4-2-1-3-19(17)21/h1-5,7,9,11,15-16,24,28,31H,6,8,10,12-14H2,(H,27,29)
InChIKeyOICNNGQJJXUBER-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.73
Rot. Bonds5

About 4-[[4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol

4-[[4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (PubChem CID 25206372) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-[[4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.

Molecular Properties

Compound Name4-[[4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
PubChem CID25206372
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name4-[[4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESOC1CCc2c(Nc3ccc4c(c3)OCCN4CCc3c[nH]c4ccccc34)ccnc21
InChIInChI=1S/C26H26N4O2/c31-24-8-6-20-22(9-11-27-26(20)24)29-18-5-7-23-25(15-18)32-14-13-30(23)12-10-17-16-28-21-4-2-1-3-19(17)21/h1-5,7,9,11,15-16,24,28,31H,6,8,10,12-14H2,(H,27,29)
InChIKeyOICNNGQJJXUBER-UHFFFAOYSA-N
XLogP4.73
TPSA73.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[[4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The IUPAC name of 4-[[4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (CID 25206372) is 4-[[4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.
What is the SMILES notation for 4-[[4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The canonical SMILES for 4-[[4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is OC1CCc2c(Nc3ccc4c(c3)OCCN4CCc3c[nH]c4ccccc34)ccnc21.
What is the InChIKey of 4-[[4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The InChIKey is OICNNGQJJXUBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c31-24-8-6-20-22(9-11-27-26(20)24)29-18-5-7-23-25(15-18)32-14-13-30(23)12-10-17-16-28-21-4-2-1-3-19(17)21/h1-5,7,9,11,15-16,24,28,31H,6,8,10,12-14H2,(H,27,29).
What are the key properties of 4-[[4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
4-[[4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol has a molecular weight of 426.52 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is sourced from PubChem (CID 25206372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).