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

C29H27N5O3 — CID 98173203

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

(18S)-18-(3,4-dimethoxyphenyl)-15-(3-imidazol-1-ylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine (PubChem CID 98173203) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is (18S)-18-(3,4-dimethoxyphenyl)-15-(3-imidazol-1-ylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine.

Molecular Properties

• Compound Name: (18S)-18-(3,4-dimethoxyphenyl)-15-(3-imidazol-1-ylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
• PubChem CID: 98173203
• Molecular Formula: C29H27N5O3
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.21
• IUPAC Name: (18S)-18-(3,4-dimethoxyphenyl)-15-(3-imidazol-1-ylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
• SMILES: [H]/N=c1/c2c(ncn1CCCn1ccnc1)Oc1ccc3ccccc3c1[C@@H]2c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C29H27N5O3/c1-35-22-10-9-20(16-24(22)36-2)25-26-21-7-4-3-6-19(21)8-11-23(26)37-29-27(25)28(30)34(18-32-29)14-5-13-33-15-12-31-17-33/h3-4,6-12,15-18,25,30H,5,13-14H2,1-2H3/b30-28-/t25-/m0/s1
• InChIKey: UJEYSMYNIZCFBW-OJEZVBBGSA-N
• XLogP: 5.11
• TPSA: 87.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (18S)-18-(3,4-dimethoxyphenyl)-15-(3-imidazol-1-ylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?

The IUPAC name of (18S)-18-(3,4-dimethoxyphenyl)-15-(3-imidazol-1-ylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine (CID 98173203) is (18S)-18-(3,4-dimethoxyphenyl)-15-(3-imidazol-1-ylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine.

What is the SMILES notation for (18S)-18-(3,4-dimethoxyphenyl)-15-(3-imidazol-1-ylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?

The canonical SMILES for (18S)-18-(3,4-dimethoxyphenyl)-15-(3-imidazol-1-ylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine is [H]/N=c1/c2c(ncn1CCCn1ccnc1)Oc1ccc3ccccc3c1[C@@H]2c1ccc(OC)c(OC)c1.

What is the InChIKey of (18S)-18-(3,4-dimethoxyphenyl)-15-(3-imidazol-1-ylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?

The InChIKey is UJEYSMYNIZCFBW-OJEZVBBGSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-35-22-10-9-20(16-24(22)36-2)25-26-21-7-4-3-6-19(21)8-11-23(26)37-29-27(25)28(30)34(18-32-29)14-5-13-33-15-12-31-17-33/h3-4,6-12,15-18,25,30H,5,13-14H2,1-2H3/b30-28-/t25-/m0/s1.

What are the key properties of (18S)-18-(3,4-dimethoxyphenyl)-15-(3-imidazol-1-ylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?

(18S)-18-(3,4-dimethoxyphenyl)-15-(3-imidazol-1-ylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine has a molecular weight of 493.57 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (18S)-18-(3,4-dimethoxyphenyl)-15-(3-imidazol-1-ylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine is sourced from PubChem (CID 98173203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).