(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

C29H21N5O3 — CID 40969160

IUPAC(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
SMILESCOc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5cccnc5)nc4c32)cc1OC
InChIInChI=1S/C29H21N5O3/c1-35-22-12-10-18(14-23(22)36-2)24-21-11-9-17-6-3-4-8-20(17)26(21)37-29-25(24)28-32-27(33-34(28)16-31-29)19-7-5-13-30-15-19/h3-16,24H,1-2H3/t24-/m0/s1
InChIKeyOBUYKOSXHIXGNQ-DEOSSOPVSA-N
MW487.52 g/mol
LogP5.64
Rot. Bonds4

About (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

(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 (PubChem CID 40969160) has the molecular formula C29H21N5O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40969160
Molecular FormulaC29H21N5O3
Molecular Weight487.52 g/mol
Exact Mass487.16
IUPAC Name(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
SMILESCOc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5cccnc5)nc4c32)cc1OC
InChIInChI=1S/C29H21N5O3/c1-35-22-12-10-18(14-23(22)36-2)24-21-11-9-17-6-3-4-8-20(17)26(21)37-29-25(24)28-32-27(33-34(28)16-31-29)19-7-5-13-30-15-19/h3-16,24H,1-2H3/t24-/m0/s1
InChIKeyOBUYKOSXHIXGNQ-DEOSSOPVSA-N
XLogP5.64
TPSA83.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5cccnc5)nc4c32)cc1OC.
What is the InChIKey of (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?
The InChIKey is OBUYKOSXHIXGNQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H21N5O3/c1-35-22-12-10-18(14-23(22)36-2)24-21-11-9-17-6-3-4-8-20(17)26(21)37-29-25(24)28-32-27(33-34(28)16-31-29)19-7-5-13-30-15-19/h3-16,24H,1-2H3/t24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 487.52 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40969160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).