10,16-bis(1-phenylethyl)-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

C31H30N4O — CID 102389477

IUPAC10,16-bis(1-phenylethyl)-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
SMILESCC(c1ccccc1)N1COc2c(cc3c4c2c2ccncc2n4CN(C(C)c2ccccc2)C3)C1
InChIInChI=1S/C31H30N4O/c1-21(23-9-5-3-6-10-23)33-17-25-15-26-18-34(22(2)24-11-7-4-8-12-24)20-36-31(26)29-27-13-14-32-16-28(27)35(19-33)30(25)29/h3-16,21-22H,17-20H2,1-2H3
InChIKeyWMEZFKOOYWGGQQ-UHFFFAOYSA-N
MW474.61 g/mol
LogP6.64
Rot. Bonds4

About 10,16-bis(1-phenylethyl)-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(1-phenylethyl)-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 102389477) has the molecular formula C31H30N4O and a molecular weight of 474.61 g/mol. Its IUPAC name is 10,16-bis(1-phenylethyl)-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(1-phenylethyl)-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 CID102389477
Molecular FormulaC31H30N4O
Molecular Weight474.61 g/mol
Exact Mass474.24
IUPAC Name10,16-bis(1-phenylethyl)-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
SMILESCC(c1ccccc1)N1COc2c(cc3c4c2c2ccncc2n4CN(C(C)c2ccccc2)C3)C1
InChIInChI=1S/C31H30N4O/c1-21(23-9-5-3-6-10-23)33-17-25-15-26-18-34(22(2)24-11-7-4-8-12-24)20-36-31(26)29-27-13-14-32-16-28(27)35(19-33)30(25)29/h3-16,21-22H,17-20H2,1-2H3
InChIKeyWMEZFKOOYWGGQQ-UHFFFAOYSA-N
XLogP6.64
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10,16-bis(1-phenylethyl)-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(1-phenylethyl)-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(1-phenylethyl)-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 102389477) is 10,16-bis(1-phenylethyl)-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(1-phenylethyl)-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(1-phenylethyl)-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 CC(c1ccccc1)N1COc2c(cc3c4c2c2ccncc2n4CN(C(C)c2ccccc2)C3)C1.
What is the InChIKey of 10,16-bis(1-phenylethyl)-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 WMEZFKOOYWGGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O/c1-21(23-9-5-3-6-10-23)33-17-25-15-26-18-34(22(2)24-11-7-4-8-12-24)20-36-31(26)29-27-13-14-32-16-28(27)35(19-33)30(25)29/h3-16,21-22H,17-20H2,1-2H3.
What are the key properties of 10,16-bis(1-phenylethyl)-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(1-phenylethyl)-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 474.61 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-bis(1-phenylethyl)-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 102389477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).