2-(3,4-dimethoxyphenyl)-6-(2-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-nonaene

C31H24N4O3 — CID 3847589

IUPAC2-(3,4-dimethoxyphenyl)-6-(2-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-nonaene
SMILESCOc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccc5C)nc4c32)cc1OC
InChIInChI=1S/C31H24N4O3/c1-18-8-4-6-10-21(18)29-33-30-28-26(20-13-14-23(36-2)25(16-20)37-3)27-22-11-7-5-9-19(22)12-15-24(27)38-31(28)32-17-35(30)34-29/h4-17,26H,1-3H3
InChIKeyBVLHBIWJLMJPCQ-UHFFFAOYSA-N
MW500.56 g/mol
LogP6.56
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-6-(2-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-nonaene

2-(3,4-dimethoxyphenyl)-6-(2-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-nonaene (PubChem CID 3847589) has the molecular formula C31H24N4O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-6-(2-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-nonaene.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-6-(2-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-nonaene
PubChem CID3847589
Molecular FormulaC31H24N4O3
Molecular Weight500.56 g/mol
Exact Mass500.18
IUPAC Name2-(3,4-dimethoxyphenyl)-6-(2-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-nonaene
SMILESCOc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccc5C)nc4c32)cc1OC
InChIInChI=1S/C31H24N4O3/c1-18-8-4-6-10-21(18)29-33-30-28-26(20-13-14-23(36-2)25(16-20)37-3)27-22-11-7-5-9-19(22)12-15-24(27)38-31(28)32-17-35(30)34-29/h4-17,26H,1-3H3
InChIKeyBVLHBIWJLMJPCQ-UHFFFAOYSA-N
XLogP6.56
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3,4-dimethoxyphenyl)-6-(2-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-nonaene with MolForge

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Related Compounds

2-(3,4-dimethoxyphenyl)-6-(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-nonaene
CID 5100596
2-(3,4-dimethoxyphenyl)-6-pyridin-2-yl-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 3637442
6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-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 3280975
(2R)-2-(4-methoxyphenyl)-6-naphthalen-1-yl-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 41134361
(2S)-2-(3,4-dimethoxyphenyl)-6-(phenoxymethyl)-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 40955207
2-(3,4-dimethoxyphenyl)-6-(naphthalen-2-yloxymethyl)-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 4922070
2-[(2S)-2-(3,4-dimethoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]phenol
CID 136791855
(Z)-N-[[2-(3,4-dimethoxyphenyl)-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]methoxy]-1-phenylethanimine
CID 6229797
(2R)-2-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 40937085
(2R)-6-(furan-2-yl)-2-(4-methoxyphenyl)-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 40785137
(9S)-9-(3,4-dimethoxyphenyl)-13-(2-hydroxyphenyl)-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 136773583
2-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 3460110

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-6-(2-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-nonaene?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-6-(2-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-nonaene (CID 3847589) is 2-(3,4-dimethoxyphenyl)-6-(2-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-nonaene.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-6-(2-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-nonaene?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-6-(2-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-nonaene is COc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccc5C)nc4c32)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-6-(2-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-nonaene?
The InChIKey is BVLHBIWJLMJPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O3/c1-18-8-4-6-10-21(18)29-33-30-28-26(20-13-14-23(36-2)25(16-20)37-3)27-22-11-7-5-9-19(22)12-15-24(27)38-31(28)32-17-35(30)34-29/h4-17,26H,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-6-(2-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-nonaene?
2-(3,4-dimethoxyphenyl)-6-(2-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-nonaene has a molecular weight of 500.56 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-6-(2-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-nonaene is sourced from PubChem (CID 3847589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).