3-[16-imino-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]propan-1-ol

C25H23N3O3 — CID 3457014

IUPAC3-[16-imino-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]propan-1-ol
SMILES[H]/N=c1/c2c(ncn1CCCO)Oc1ccc3ccccc3c1C2c1ccc(OC)cc1
InChIInChI=1S/C25H23N3O3/c1-30-18-10-7-17(8-11-18)21-22-19-6-3-2-5-16(19)9-12-20(22)31-25-23(21)24(26)28(15-27-25)13-4-14-29/h2-3,5-12,15,21,26,29H,4,13-14H2,1H3/b26-24-
InChIKeyMURQMTAPYMTHOJ-LCUIJRPUSA-N
MW413.48 g/mol
LogP4.19
Rot. Bonds5

About 3-[16-imino-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]propan-1-ol

3-[16-imino-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]propan-1-ol (PubChem CID 3457014) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[16-imino-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]propan-1-ol.

Molecular Properties

Compound Name3-[16-imino-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]propan-1-ol
PubChem CID3457014
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name3-[16-imino-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]propan-1-ol
SMILES[H]/N=c1/c2c(ncn1CCCO)Oc1ccc3ccccc3c1C2c1ccc(OC)cc1
InChIInChI=1S/C25H23N3O3/c1-30-18-10-7-17(8-11-18)21-22-19-6-3-2-5-16(19)9-12-20(22)31-25-23(21)24(26)28(15-27-25)13-4-14-29/h2-3,5-12,15,21,26,29H,4,13-14H2,1H3/b26-24-
InChIKeyMURQMTAPYMTHOJ-LCUIJRPUSA-N
XLogP4.19
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[16-imino-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[16-imino-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]propan-1-ol?
The IUPAC name of 3-[16-imino-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]propan-1-ol (CID 3457014) is 3-[16-imino-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]propan-1-ol.
What is the SMILES notation for 3-[16-imino-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]propan-1-ol?
The canonical SMILES for 3-[16-imino-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]propan-1-ol is [H]/N=c1/c2c(ncn1CCCO)Oc1ccc3ccccc3c1C2c1ccc(OC)cc1.
What is the InChIKey of 3-[16-imino-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]propan-1-ol?
The InChIKey is MURQMTAPYMTHOJ-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-30-18-10-7-17(8-11-18)21-22-19-6-3-2-5-16(19)9-12-20(22)31-25-23(21)24(26)28(15-27-25)13-4-14-29/h2-3,5-12,15,21,26,29H,4,13-14H2,1H3/b26-24-.
What are the key properties of 3-[16-imino-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]propan-1-ol?
3-[16-imino-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]propan-1-ol has a molecular weight of 413.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[16-imino-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl]propan-1-ol is sourced from PubChem (CID 3457014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).