2-[2-(4-methylphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]acetonitrile

C25H17N5O — CID 15470875

IUPAC2-[2-(4-methylphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]acetonitrile
SMILESCc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(CC#N)nc4c32)cc1
InChIInChI=1S/C25H17N5O/c1-15-6-8-17(9-7-15)21-22-18-5-3-2-4-16(18)10-11-19(22)31-25-23(21)24-28-20(12-13-26)29-30(24)14-27-25/h2-11,14,21H,12H2,1H3
InChIKeyZJHVLYMIANXDLL-UHFFFAOYSA-N
MW403.45 g/mol
LogP4.94
Rot. Bonds2

About 2-[2-(4-methylphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]acetonitrile

2-[2-(4-methylphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]acetonitrile (PubChem CID 15470875) has the molecular formula C25H17N5O and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]acetonitrile
PubChem CID15470875
Molecular FormulaC25H17N5O
Molecular Weight403.45 g/mol
Exact Mass403.14
IUPAC Name2-[2-(4-methylphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]acetonitrile
SMILESCc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(CC#N)nc4c32)cc1
InChIInChI=1S/C25H17N5O/c1-15-6-8-17(9-7-15)21-22-18-5-3-2-4-16(18)10-11-19(22)31-25-23(21)24-28-20(12-13-26)29-30(24)14-27-25/h2-11,14,21H,12H2,1H3
InChIKeyZJHVLYMIANXDLL-UHFFFAOYSA-N
XLogP4.94
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4-methylphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]acetonitrile?
The IUPAC name of 2-[2-(4-methylphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]acetonitrile (CID 15470875) is 2-[2-(4-methylphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]acetonitrile.
What is the SMILES notation for 2-[2-(4-methylphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]acetonitrile?
The canonical SMILES for 2-[2-(4-methylphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]acetonitrile is Cc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(CC#N)nc4c32)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]acetonitrile?
The InChIKey is ZJHVLYMIANXDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5O/c1-15-6-8-17(9-7-15)21-22-18-5-3-2-4-16(18)10-11-19(22)31-25-23(21)24-28-20(12-13-26)29-30(24)14-27-25/h2-11,14,21H,12H2,1H3.
What are the key properties of 2-[2-(4-methylphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]acetonitrile?
2-[2-(4-methylphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]acetonitrile has a molecular weight of 403.45 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]acetonitrile is sourced from PubChem (CID 15470875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).