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

C27H28N4O3 — CID 59452470

IUPAC4-[[4-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESCOc1cccc2c(CCN3CCOc4cc(Nc5ccnc6c5CCC6O)ccc43)c[nH]c12
InChIInChI=1S/C27H28N4O3/c1-33-24-4-2-3-19-17(16-29-27(19)24)10-12-31-13-14-34-25-15-18(5-7-22(25)31)30-21-9-11-28-26-20(21)6-8-23(26)32/h2-5,7,9,11,15-16,23,29,32H,6,8,10,12-14H2,1H3,(H,28,30)
InChIKeyDMTOTGLAKJLREE-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.74
Rot. Bonds6

About 4-[[4-[2-(7-methoxy-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-(7-methoxy-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 59452470) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-[[4-[2-(7-methoxy-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-(7-methoxy-1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
PubChem CID59452470
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name4-[[4-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESCOc1cccc2c(CCN3CCOc4cc(Nc5ccnc6c5CCC6O)ccc43)c[nH]c12
InChIInChI=1S/C27H28N4O3/c1-33-24-4-2-3-19-17(16-29-27(19)24)10-12-31-13-14-34-25-15-18(5-7-22(25)31)30-21-9-11-28-26-20(21)6-8-23(26)32/h2-5,7,9,11,15-16,23,29,32H,6,8,10,12-14H2,1H3,(H,28,30)
InChIKeyDMTOTGLAKJLREE-UHFFFAOYSA-N
XLogP4.74
TPSA82.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-[2-(7-methoxy-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-(7-methoxy-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-(7-methoxy-1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (CID 59452470) is 4-[[4-[2-(7-methoxy-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-(7-methoxy-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-(7-methoxy-1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is COc1cccc2c(CCN3CCOc4cc(Nc5ccnc6c5CCC6O)ccc43)c[nH]c12.
What is the InChIKey of 4-[[4-[2-(7-methoxy-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 DMTOTGLAKJLREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-33-24-4-2-3-19-17(16-29-27(19)24)10-12-31-13-14-34-25-15-18(5-7-22(25)31)30-21-9-11-28-26-20(21)6-8-23(26)32/h2-5,7,9,11,15-16,23,29,32H,6,8,10,12-14H2,1H3,(H,28,30).
What are the key properties of 4-[[4-[2-(7-methoxy-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-(7-methoxy-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 456.55 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(7-methoxy-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 59452470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).