14-(6-nitronaphthalen-2-yl)-18-quinolin-6-yloxy-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

C37H21N3O4 — CID 177313117

IUPAC14-(6-nitronaphthalen-2-yl)-18-quinolin-6-yloxy-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
SMILESO=[N+]([O-])c1ccc2cc(-n3c4ccc(Oc5ccc6ncccc6c5)cc4c4c5c(ccc43)oc3ccccc35)ccc2c1
InChIInChI=1S/C37H21N3O4/c41-40(42)26-10-8-22-18-25(9-7-23(22)19-26)39-32-14-12-28(43-27-11-13-31-24(20-27)4-3-17-38-31)21-30(32)36-33(39)15-16-35-37(36)29-5-1-2-6-34(29)44-35/h1-21H
InChIKeyXOFBUVUQBTTYLW-UHFFFAOYSA-N
MW571.59 g/mol
LogP10.09
Rot. Bonds4

About 14-(6-nitronaphthalen-2-yl)-18-quinolin-6-yloxy-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

14-(6-nitronaphthalen-2-yl)-18-quinolin-6-yloxy-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (PubChem CID 177313117) has the molecular formula C37H21N3O4 and a molecular weight of 571.59 g/mol. Its IUPAC name is 14-(6-nitronaphthalen-2-yl)-18-quinolin-6-yloxy-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name14-(6-nitronaphthalen-2-yl)-18-quinolin-6-yloxy-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
PubChem CID177313117
Molecular FormulaC37H21N3O4
Molecular Weight571.59 g/mol
Exact Mass571.15
IUPAC Name14-(6-nitronaphthalen-2-yl)-18-quinolin-6-yloxy-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
SMILESO=[N+]([O-])c1ccc2cc(-n3c4ccc(Oc5ccc6ncccc6c5)cc4c4c5c(ccc43)oc3ccccc35)ccc2c1
InChIInChI=1S/C37H21N3O4/c41-40(42)26-10-8-22-18-25(9-7-23(22)19-26)39-32-14-12-28(43-27-11-13-31-24(20-27)4-3-17-38-31)21-30(32)36-33(39)15-16-35-37(36)29-5-1-2-6-34(29)44-35/h1-21H
InChIKeyXOFBUVUQBTTYLW-UHFFFAOYSA-N
XLogP10.09
TPSA83.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.59
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-(6-nitronaphthalen-2-yl)-18-quinolin-6-yloxy-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
The IUPAC name of 14-(6-nitronaphthalen-2-yl)-18-quinolin-6-yloxy-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (CID 177313117) is 14-(6-nitronaphthalen-2-yl)-18-quinolin-6-yloxy-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.
What is the SMILES notation for 14-(6-nitronaphthalen-2-yl)-18-quinolin-6-yloxy-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
The canonical SMILES for 14-(6-nitronaphthalen-2-yl)-18-quinolin-6-yloxy-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is O=[N+]([O-])c1ccc2cc(-n3c4ccc(Oc5ccc6ncccc6c5)cc4c4c5c(ccc43)oc3ccccc35)ccc2c1.
What is the InChIKey of 14-(6-nitronaphthalen-2-yl)-18-quinolin-6-yloxy-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
The InChIKey is XOFBUVUQBTTYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N3O4/c41-40(42)26-10-8-22-18-25(9-7-23(22)19-26)39-32-14-12-28(43-27-11-13-31-24(20-27)4-3-17-38-31)21-30(32)36-33(39)15-16-35-37(36)29-5-1-2-6-34(29)44-35/h1-21H.
What are the key properties of 14-(6-nitronaphthalen-2-yl)-18-quinolin-6-yloxy-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
14-(6-nitronaphthalen-2-yl)-18-quinolin-6-yloxy-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene has a molecular weight of 571.59 g/mol, XLogP of 10.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(6-nitronaphthalen-2-yl)-18-quinolin-6-yloxy-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 177313117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).