13-(phenoxymethyl)-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

C24H17N5O3 — CID 4895668

IUPAC13-(phenoxymethyl)-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
SMILESOc1ccc2c(c1)Oc1ncn3nc(COc4ccccc4)nc3c1C2c1cccnc1
InChIInChI=1S/C24H17N5O3/c30-16-8-9-18-19(11-16)32-24-22(21(18)15-5-4-10-25-12-15)23-27-20(28-29(23)14-26-24)13-31-17-6-2-1-3-7-17/h1-12,14,21,30H,13H2
InChIKeyJKCDVEOJPGTDNS-UHFFFAOYSA-N
MW423.43 g/mol
LogP4.09
Rot. Bonds4

About 13-(phenoxymethyl)-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

13-(phenoxymethyl)-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (PubChem CID 4895668) has the molecular formula C24H17N5O3 and a molecular weight of 423.43 g/mol. Its IUPAC name is 13-(phenoxymethyl)-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.

Molecular Properties

Compound Name13-(phenoxymethyl)-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
PubChem CID4895668
Molecular FormulaC24H17N5O3
Molecular Weight423.43 g/mol
Exact Mass423.13
IUPAC Name13-(phenoxymethyl)-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
SMILESOc1ccc2c(c1)Oc1ncn3nc(COc4ccccc4)nc3c1C2c1cccnc1
InChIInChI=1S/C24H17N5O3/c30-16-8-9-18-19(11-16)32-24-22(21(18)15-5-4-10-25-12-15)23-27-20(28-29(23)14-26-24)13-31-17-6-2-1-3-7-17/h1-12,14,21,30H,13H2
InChIKeyJKCDVEOJPGTDNS-UHFFFAOYSA-N
XLogP4.09
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 13-(phenoxymethyl)-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(phenoxymethyl)-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The IUPAC name of 13-(phenoxymethyl)-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (CID 4895668) is 13-(phenoxymethyl)-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.
What is the SMILES notation for 13-(phenoxymethyl)-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The canonical SMILES for 13-(phenoxymethyl)-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is Oc1ccc2c(c1)Oc1ncn3nc(COc4ccccc4)nc3c1C2c1cccnc1.
What is the InChIKey of 13-(phenoxymethyl)-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The InChIKey is JKCDVEOJPGTDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O3/c30-16-8-9-18-19(11-16)32-24-22(21(18)15-5-4-10-25-12-15)23-27-20(28-29(23)14-26-24)13-31-17-6-2-1-3-7-17/h1-12,14,21,30H,13H2.
What are the key properties of 13-(phenoxymethyl)-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
13-(phenoxymethyl)-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol has a molecular weight of 423.43 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(phenoxymethyl)-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is sourced from PubChem (CID 4895668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).