(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

C28H19N5O2 — CID 40964697

IUPAC(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
SMILESCOc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1
InChIInChI=1S/C28H19N5O2/c1-34-20-11-8-18(9-12-20)23-24-21-7-3-2-5-17(21)10-13-22(24)35-28-25(23)27-31-26(32-33(27)16-30-28)19-6-4-14-29-15-19/h2-16,23H,1H3/t23-/m0/s1
InChIKeyJSYBOGBAUXYCQX-QHCPKHFHSA-N
MW457.49 g/mol
LogP5.63
Rot. Bonds3

About (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

(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 (PubChem CID 40964697) has the molecular formula C28H19N5O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40964697
Molecular FormulaC28H19N5O2
Molecular Weight457.49 g/mol
Exact Mass457.15
IUPAC Name(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
SMILESCOc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1
InChIInChI=1S/C28H19N5O2/c1-34-20-11-8-18(9-12-20)23-24-21-7-3-2-5-17(21)10-13-22(24)35-28-25(23)27-31-26(32-33(27)16-30-28)19-6-4-14-29-15-19/h2-16,23H,1H3/t23-/m0/s1
InChIKeyJSYBOGBAUXYCQX-QHCPKHFHSA-N
XLogP5.63
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
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
(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-(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-(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
6-(3-methylphenyl)-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 4020525
1-[(13S)-13-(4-methoxyphenyl)-11-methyl-4-pyridin-3-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaen-12-yl]ethanone
CID 7640666
2,6-dipyridin-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 4870740
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1.
What is the InChIKey of (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?
The InChIKey is JSYBOGBAUXYCQX-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H19N5O2/c1-34-20-11-8-18(9-12-20)23-24-21-7-3-2-5-17(21)10-13-22(24)35-28-25(23)27-31-26(32-33(27)16-30-28)19-6-4-14-29-15-19/h2-16,23H,1H3/t23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 457.49 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40964697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).