9-(imidazol-1-ylmethyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17,19-octaene

C23H19N3O4 — CID 45141332

IUPAC9-(imidazol-1-ylmethyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17,19-octaene
SMILESCOc1cc2cnc3c(c2cc1OC)Cc1c-3cc2c(c1Cn1ccnc1)OCO2
InChIInChI=1S/C23H19N3O4/c1-27-19-5-13-9-25-22-16(14(13)7-20(19)28-2)6-15-17(22)8-21-23(30-12-29-21)18(15)10-26-4-3-24-11-26/h3-5,7-9,11H,6,10,12H2,1-2H3
InChIKeyQXCTXMBVBONDPQ-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.80
Rot. Bonds4

About 9-(imidazol-1-ylmethyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17,19-octaene

9-(imidazol-1-ylmethyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17,19-octaene (PubChem CID 45141332) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 9-(imidazol-1-ylmethyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17,19-octaene.

Molecular Properties

Compound Name9-(imidazol-1-ylmethyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17,19-octaene
PubChem CID45141332
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name9-(imidazol-1-ylmethyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17,19-octaene
SMILESCOc1cc2cnc3c(c2cc1OC)Cc1c-3cc2c(c1Cn1ccnc1)OCO2
InChIInChI=1S/C23H19N3O4/c1-27-19-5-13-9-25-22-16(14(13)7-20(19)28-2)6-15-17(22)8-21-23(30-12-29-21)18(15)10-26-4-3-24-11-26/h3-5,7-9,11H,6,10,12H2,1-2H3
InChIKeyQXCTXMBVBONDPQ-UHFFFAOYSA-N
XLogP3.80
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-(imidazol-1-ylmethyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17,19-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(imidazol-1-ylmethyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17,19-octaene?
The IUPAC name of 9-(imidazol-1-ylmethyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17,19-octaene (CID 45141332) is 9-(imidazol-1-ylmethyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17,19-octaene.
What is the SMILES notation for 9-(imidazol-1-ylmethyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17,19-octaene?
The canonical SMILES for 9-(imidazol-1-ylmethyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17,19-octaene is COc1cc2cnc3c(c2cc1OC)Cc1c-3cc2c(c1Cn1ccnc1)OCO2.
What is the InChIKey of 9-(imidazol-1-ylmethyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17,19-octaene?
The InChIKey is QXCTXMBVBONDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-27-19-5-13-9-25-22-16(14(13)7-20(19)28-2)6-15-17(22)8-21-23(30-12-29-21)18(15)10-26-4-3-24-11-26/h3-5,7-9,11H,6,10,12H2,1-2H3.
What are the key properties of 9-(imidazol-1-ylmethyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17,19-octaene?
9-(imidazol-1-ylmethyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17,19-octaene has a molecular weight of 401.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(imidazol-1-ylmethyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17,19-octaene is sourced from PubChem (CID 45141332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).