[4-[[4-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-2-pyridinyl]methanol

C25H26N4O3 — CID 59452466

IUPAC[4-[[4-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-2-pyridinyl]methanol
SMILESCOc1cccc2c(CCN3CCOc4cc(Nc5ccnc(CO)c5)ccc43)c[nH]c12
InChIInChI=1S/C25H26N4O3/c1-31-23-4-2-3-21-17(15-27-25(21)23)8-10-29-11-12-32-24-14-18(5-6-22(24)29)28-19-7-9-26-20(13-19)16-30/h2-7,9,13-15,27,30H,8,10-12,16H2,1H3,(H,26,28)
InChIKeySRDIJJKIQIWUAK-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.25
Rot. Bonds7

About [4-[[4-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-2-pyridinyl]methanol

[4-[[4-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-2-pyridinyl]methanol (PubChem CID 59452466) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 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]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[4-[[4-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-2-pyridinyl]methanol
PubChem CID59452466
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name[4-[[4-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-2-pyridinyl]methanol
SMILESCOc1cccc2c(CCN3CCOc4cc(Nc5ccnc(CO)c5)ccc43)c[nH]c12
InChIInChI=1S/C25H26N4O3/c1-31-23-4-2-3-21-17(15-27-25(21)23)8-10-29-11-12-32-24-14-18(5-6-22(24)29)28-19-7-9-26-20(13-19)16-30/h2-7,9,13-15,27,30H,8,10-12,16H2,1H3,(H,26,28)
InChIKeySRDIJJKIQIWUAK-UHFFFAOYSA-N
XLogP4.25
TPSA82.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]-2-pyridinyl]methanol?
The IUPAC name of [4-[[4-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-2-pyridinyl]methanol (CID 59452466) is [4-[[4-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-2-pyridinyl]methanol.
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]-2-pyridinyl]methanol?
The canonical SMILES for [4-[[4-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-2-pyridinyl]methanol is COc1cccc2c(CCN3CCOc4cc(Nc5ccnc(CO)c5)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]-2-pyridinyl]methanol?
The InChIKey is SRDIJJKIQIWUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-31-23-4-2-3-21-17(15-27-25(21)23)8-10-29-11-12-32-24-14-18(5-6-22(24)29)28-19-7-9-26-20(13-19)16-30/h2-7,9,13-15,27,30H,8,10-12,16H2,1H3,(H,26,28).
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]-2-pyridinyl]methanol?
[4-[[4-[2-(7-methoxy-1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-2-pyridinyl]methanol has a molecular weight of 430.51 g/mol, XLogP of 4.25, 7 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]-2-pyridinyl]methanol is sourced from PubChem (CID 59452466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).