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

C30H22N4O4 — CID 136791855

IUPAC2-[(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
SMILESCOc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1OC
InChIInChI=1S/C30H22N4O4/c1-36-23-14-12-18(15-24(23)37-2)25-21-13-11-17-7-3-4-8-19(17)27(21)38-30-26(25)29-32-28(33-34(29)16-31-30)20-9-5-6-10-22(20)35/h3-16,25,35H,1-2H3/t25-/m0/s1
InChIKeyYJJANPURRZVEPX-VWLOTQADSA-N
MW502.53 g/mol
LogP5.95
Rot. Bonds4

About 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

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 (PubChem CID 136791855) has the molecular formula C30H22N4O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID136791855
Molecular FormulaC30H22N4O4
Molecular Weight502.53 g/mol
Exact Mass502.16
IUPAC Name2-[(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
SMILESCOc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1OC
InChIInChI=1S/C30H22N4O4/c1-36-23-14-12-18(15-24(23)37-2)25-21-13-11-17-7-3-4-8-19(17)27(21)38-30-26(25)29-32-28(33-34(29)16-31-30)20-9-5-6-10-22(20)35/h3-16,25,35H,1-2H3/t25-/m0/s1
InChIKeyYJJANPURRZVEPX-VWLOTQADSA-N
XLogP5.95
TPSA91.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(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
6-(4-chlorophenyl)-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-nonaene
CID 3948864
2-[(2S)-2-phenyl-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 136755642
(2S)-6-(3,4-dimethoxyphenyl)-2-(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 40969423
(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-[(2-methoxyphenoxy)methyl]-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 3824528
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 3915712
(2S)-2-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-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 40969160
2-[2-(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-nonaen-6-yl]naphthalen-1-ol
CID 3933565
2-[(2R)-2-(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-nonaen-6-yl]naphthalen-1-ol
CID 136698105
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1OC.
What is the InChIKey of 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?
The InChIKey is YJJANPURRZVEPX-VWLOTQADSA-N. The full InChI is InChI=1S/C30H22N4O4/c1-36-23-14-12-18(15-24(23)37-2)25-21-13-11-17-7-3-4-8-19(17)27(21)38-30-26(25)29-32-28(33-34(29)16-31-30)20-9-5-6-10-22(20)35/h3-16,25,35H,1-2H3/t25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 502.53 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136791855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).