(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

C33H22N4O2 — CID 41134361

IUPAC(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
SMILESCOc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5cccc6ccccc56)nc4c32)cc1
InChIInChI=1S/C33H22N4O2/c1-38-23-16-13-22(14-17-23)28-29-25-11-5-3-8-21(25)15-18-27(29)39-33-30(28)32-35-31(36-37(32)19-34-33)26-12-6-9-20-7-2-4-10-24(20)26/h2-19,28H,1H3/t28-/m1/s1
InChIKeyVIEIERMCJGGFMO-MUUNZHRXSA-N
MW506.57 g/mol
LogP7.39
Rot. Bonds3

About (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

(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 (PubChem CID 41134361) has the molecular formula C33H22N4O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41134361
Molecular FormulaC33H22N4O2
Molecular Weight506.57 g/mol
Exact Mass506.17
IUPAC Name(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
SMILESCOc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5cccc6ccccc56)nc4c32)cc1
InChIInChI=1S/C33H22N4O2/c1-38-23-16-13-22(14-17-23)28-29-25-11-5-3-8-21(25)15-18-27(29)39-33-30(28)32-35-31(36-37(32)19-34-33)26-12-6-9-20-7-2-4-10-24(20)26/h2-19,28H,1H3/t28-/m1/s1
InChIKeyVIEIERMCJGGFMO-MUUNZHRXSA-N
XLogP7.39
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
4-[(2R)-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-nonaen-6-yl]-N,N-dimethylaniline
CID 40955145
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
(2S)-2-(4-methoxyphenyl)-6-pyridin-3-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 40964697
2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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 3365855
(2S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-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 41000129
6-(2-chlorophenyl)-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 3282458
2-(4-methoxyphenyl)-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 4244846
2-[(2S)-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-nonaen-6-yl]naphthalen-1-ol
CID 136773578
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-(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5cccc6ccccc56)nc4c32)cc1.
What is the InChIKey of (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?
The InChIKey is VIEIERMCJGGFMO-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H22N4O2/c1-38-23-16-13-22(14-17-23)28-29-25-11-5-3-8-21(25)15-18-27(29)39-33-30(28)32-35-31(36-37(32)19-34-33)26-12-6-9-20-7-2-4-10-24(20)26/h2-19,28H,1H3/t28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 506.57 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41134361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).