18-(3,4-dimethoxyphenyl)-13-(3-phenylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),14-heptaen-16-imine

C32H29N3O3 — CID 44634568

IUPAC18-(3,4-dimethoxyphenyl)-13-(3-phenylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),14-heptaen-16-imine
SMILES[H]/N=c1\ncn(CCCc2ccccc2)c2c1C(c1ccc(OC)c(OC)c1)c1c(ccc3ccccc13)O2
InChIInChI=1S/C32H29N3O3/c1-36-25-16-15-23(19-27(25)37-2)28-29-24-13-7-6-12-22(24)14-17-26(29)38-32-30(28)31(33)34-20-35(32)18-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-17,19-20,28,33H,8,11,18H2,1-2H3/b33-31-
InChIKeyWCSXHXVIGMPUNF-FPODKLOTSA-N
MW503.60 g/mol
LogP6.45
Rot. Bonds7

About 18-(3,4-dimethoxyphenyl)-13-(3-phenylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),14-heptaen-16-imine

18-(3,4-dimethoxyphenyl)-13-(3-phenylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),14-heptaen-16-imine (PubChem CID 44634568) has the molecular formula C32H29N3O3 and a molecular weight of 503.60 g/mol. Its IUPAC name is 18-(3,4-dimethoxyphenyl)-13-(3-phenylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),14-heptaen-16-imine.

Molecular Properties

Compound Name18-(3,4-dimethoxyphenyl)-13-(3-phenylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),14-heptaen-16-imine
PubChem CID44634568
Molecular FormulaC32H29N3O3
Molecular Weight503.60 g/mol
Exact Mass503.22
IUPAC Name18-(3,4-dimethoxyphenyl)-13-(3-phenylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),14-heptaen-16-imine
SMILES[H]/N=c1\ncn(CCCc2ccccc2)c2c1C(c1ccc(OC)c(OC)c1)c1c(ccc3ccccc13)O2
InChIInChI=1S/C32H29N3O3/c1-36-25-16-15-23(19-27(25)37-2)28-29-24-13-7-6-12-22(24)14-17-26(29)38-32-30(28)31(33)34-20-35(32)18-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-17,19-20,28,33H,8,11,18H2,1-2H3/b33-31-
InChIKeyWCSXHXVIGMPUNF-FPODKLOTSA-N
XLogP6.45
TPSA69.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 18-(3,4-dimethoxyphenyl)-13-(3-phenylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),14-heptaen-16-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(3,4-dimethoxyphenyl)-13-(3-phenylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),14-heptaen-16-imine?
The IUPAC name of 18-(3,4-dimethoxyphenyl)-13-(3-phenylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),14-heptaen-16-imine (CID 44634568) is 18-(3,4-dimethoxyphenyl)-13-(3-phenylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),14-heptaen-16-imine.
What is the SMILES notation for 18-(3,4-dimethoxyphenyl)-13-(3-phenylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),14-heptaen-16-imine?
The canonical SMILES for 18-(3,4-dimethoxyphenyl)-13-(3-phenylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),14-heptaen-16-imine is [H]/N=c1\ncn(CCCc2ccccc2)c2c1C(c1ccc(OC)c(OC)c1)c1c(ccc3ccccc13)O2.
What is the InChIKey of 18-(3,4-dimethoxyphenyl)-13-(3-phenylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),14-heptaen-16-imine?
The InChIKey is WCSXHXVIGMPUNF-FPODKLOTSA-N. The full InChI is InChI=1S/C32H29N3O3/c1-36-25-16-15-23(19-27(25)37-2)28-29-24-13-7-6-12-22(24)14-17-26(29)38-32-30(28)31(33)34-20-35(32)18-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-17,19-20,28,33H,8,11,18H2,1-2H3/b33-31-.
What are the key properties of 18-(3,4-dimethoxyphenyl)-13-(3-phenylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),14-heptaen-16-imine?
18-(3,4-dimethoxyphenyl)-13-(3-phenylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),14-heptaen-16-imine has a molecular weight of 503.60 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(3,4-dimethoxyphenyl)-13-(3-phenylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),14-heptaen-16-imine is sourced from PubChem (CID 44634568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).