(2R)-6-[(4-methylphenoxy)methyl]-2-phenyl-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-nonaene

C30H22N4O2 — CID 40961953

IUPAC(2R)-6-[(4-methylphenoxy)methyl]-2-phenyl-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-nonaene
SMILESCc1ccc(OCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@H]4c2ccccc2)cc1
InChIInChI=1S/C30H22N4O2/c1-19-11-14-22(15-12-19)35-17-25-32-29-28-26(21-8-3-2-4-9-21)27-23-10-6-5-7-20(23)13-16-24(27)36-30(28)31-18-34(29)33-25/h2-16,18,26H,17H2,1H3/t26-/m1/s1
InChIKeyQAFXSTBILSASHQ-AREMUKBSSA-N
MW470.53 g/mol
LogP6.45
Rot. Bonds4

About (2R)-6-[(4-methylphenoxy)methyl]-2-phenyl-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-nonaene

(2R)-6-[(4-methylphenoxy)methyl]-2-phenyl-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-nonaene (PubChem CID 40961953) has the molecular formula C30H22N4O2 and a molecular weight of 470.53 g/mol. Its IUPAC name is (2R)-6-[(4-methylphenoxy)methyl]-2-phenyl-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-nonaene.

Molecular Properties

Compound Name(2R)-6-[(4-methylphenoxy)methyl]-2-phenyl-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-nonaene
PubChem CID40961953
Molecular FormulaC30H22N4O2
Molecular Weight470.53 g/mol
Exact Mass470.17
IUPAC Name(2R)-6-[(4-methylphenoxy)methyl]-2-phenyl-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-nonaene
SMILESCc1ccc(OCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@H]4c2ccccc2)cc1
InChIInChI=1S/C30H22N4O2/c1-19-11-14-22(15-12-19)35-17-25-32-29-28-26(21-8-3-2-4-9-21)27-23-10-6-5-7-20(23)13-16-24(27)36-30(28)31-18-34(29)33-25/h2-16,18,26H,17H2,1H3/t26-/m1/s1
InChIKeyQAFXSTBILSASHQ-AREMUKBSSA-N
XLogP6.45
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-6-[(4-methylphenoxy)methyl]-2-phenyl-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-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-[(4-methylphenoxy)methyl]-2-phenyl-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-nonaene?
The IUPAC name of (2R)-6-[(4-methylphenoxy)methyl]-2-phenyl-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-nonaene (CID 40961953) is (2R)-6-[(4-methylphenoxy)methyl]-2-phenyl-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-nonaene.
What is the SMILES notation for (2R)-6-[(4-methylphenoxy)methyl]-2-phenyl-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-nonaene?
The canonical SMILES for (2R)-6-[(4-methylphenoxy)methyl]-2-phenyl-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-nonaene is Cc1ccc(OCc2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@H]4c2ccccc2)cc1.
What is the InChIKey of (2R)-6-[(4-methylphenoxy)methyl]-2-phenyl-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-nonaene?
The InChIKey is QAFXSTBILSASHQ-AREMUKBSSA-N. The full InChI is InChI=1S/C30H22N4O2/c1-19-11-14-22(15-12-19)35-17-25-32-29-28-26(21-8-3-2-4-9-21)27-23-10-6-5-7-20(23)13-16-24(27)36-30(28)31-18-34(29)33-25/h2-16,18,26H,17H2,1H3/t26-/m1/s1.
What are the key properties of (2R)-6-[(4-methylphenoxy)methyl]-2-phenyl-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-nonaene?
(2R)-6-[(4-methylphenoxy)methyl]-2-phenyl-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-nonaene has a molecular weight of 470.53 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[(4-methylphenoxy)methyl]-2-phenyl-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-nonaene is sourced from PubChem (CID 40961953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).