10,16-bis(pyridin-2-ylmethyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene

C27H24N6O — CID 102389476

IUPAC10,16-bis(pyridin-2-ylmethyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene
SMILESc1ccc(CN2COc3c(cc4c5c3c3ccncc3n5CN(Cc3ccccn3)C4)C2)nc1
InChIInChI=1S/C27H24N6O/c1-3-8-29-21(5-1)15-31-13-19-11-20-14-32(16-22-6-2-4-9-30-22)18-34-27(20)25-23-7-10-28-12-24(23)33(17-31)26(19)25/h1-12H,13-18H2
InChIKeyIHKYESKTFQDYRI-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.30
Rot. Bonds4

About 10,16-bis(pyridin-2-ylmethyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene

10,16-bis(pyridin-2-ylmethyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene (PubChem CID 102389476) has the molecular formula C27H24N6O and a molecular weight of 448.53 g/mol. Its IUPAC name is 10,16-bis(pyridin-2-ylmethyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene.

Molecular Properties

Compound Name10,16-bis(pyridin-2-ylmethyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene
PubChem CID102389476
Molecular FormulaC27H24N6O
Molecular Weight448.53 g/mol
Exact Mass448.20
IUPAC Name10,16-bis(pyridin-2-ylmethyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene
SMILESc1ccc(CN2COc3c(cc4c5c3c3ccncc3n5CN(Cc3ccccn3)C4)C2)nc1
InChIInChI=1S/C27H24N6O/c1-3-8-29-21(5-1)15-31-13-19-11-20-14-32(16-22-6-2-4-9-30-22)18-34-27(20)25-23-7-10-28-12-24(23)33(17-31)26(19)25/h1-12H,13-18H2
InChIKeyIHKYESKTFQDYRI-UHFFFAOYSA-N
XLogP4.30
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10,16-bis(pyridin-2-ylmethyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,16-bis(pyridin-2-ylmethyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene?
The IUPAC name of 10,16-bis(pyridin-2-ylmethyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene (CID 102389476) is 10,16-bis(pyridin-2-ylmethyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene.
What is the SMILES notation for 10,16-bis(pyridin-2-ylmethyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene?
The canonical SMILES for 10,16-bis(pyridin-2-ylmethyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene is c1ccc(CN2COc3c(cc4c5c3c3ccncc3n5CN(Cc3ccccn3)C4)C2)nc1.
What is the InChIKey of 10,16-bis(pyridin-2-ylmethyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene?
The InChIKey is IHKYESKTFQDYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O/c1-3-8-29-21(5-1)15-31-13-19-11-20-14-32(16-22-6-2-4-9-30-22)18-34-27(20)25-23-7-10-28-12-24(23)33(17-31)26(19)25/h1-12H,13-18H2.
What are the key properties of 10,16-bis(pyridin-2-ylmethyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene?
10,16-bis(pyridin-2-ylmethyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene has a molecular weight of 448.53 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-bis(pyridin-2-ylmethyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene is sourced from PubChem (CID 102389476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).