(2S)-6-naphthalen-1-yl-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-nonaene

C32H20N4O — CID 40816945

IUPAC(2S)-6-naphthalen-1-yl-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-nonaene
SMILESc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5cccc6ccccc56)nc4c32)cc1
InChIInChI=1S/C32H20N4O/c1-2-11-22(12-3-1)27-26-18-17-21-10-5-7-15-24(21)29(26)37-32-28(27)31-34-30(35-36(31)19-33-32)25-16-8-13-20-9-4-6-14-23(20)25/h1-19,27H/t27-/m0/s1
InChIKeyMNBLREIPKCDIBI-MHZLTWQESA-N
MW476.54 g/mol
LogP7.38
Rot. Bonds2

About (2S)-6-naphthalen-1-yl-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-nonaene

(2S)-6-naphthalen-1-yl-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-nonaene (PubChem CID 40816945) has the molecular formula C32H20N4O and a molecular weight of 476.54 g/mol. Its IUPAC name is (2S)-6-naphthalen-1-yl-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-nonaene.

Molecular Properties

Compound Name(2S)-6-naphthalen-1-yl-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-nonaene
PubChem CID40816945
Molecular FormulaC32H20N4O
Molecular Weight476.54 g/mol
Exact Mass476.16
IUPAC Name(2S)-6-naphthalen-1-yl-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-nonaene
SMILESc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5cccc6ccccc56)nc4c32)cc1
InChIInChI=1S/C32H20N4O/c1-2-11-22(12-3-1)27-26-18-17-21-10-5-7-15-24(21)29(26)37-32-28(27)31-34-30(35-36(31)19-33-32)25-16-8-13-20-9-4-6-14-23(20)25/h1-19,27H/t27-/m0/s1
InChIKeyMNBLREIPKCDIBI-MHZLTWQESA-N
XLogP7.38
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-6-naphthalen-1-yl-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-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-naphthalen-1-yl-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-nonaene?
The IUPAC name of (2S)-6-naphthalen-1-yl-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-nonaene (CID 40816945) is (2S)-6-naphthalen-1-yl-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-nonaene.
What is the SMILES notation for (2S)-6-naphthalen-1-yl-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-nonaene?
The canonical SMILES for (2S)-6-naphthalen-1-yl-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-nonaene is c1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5cccc6ccccc56)nc4c32)cc1.
What is the InChIKey of (2S)-6-naphthalen-1-yl-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-nonaene?
The InChIKey is MNBLREIPKCDIBI-MHZLTWQESA-N. The full InChI is InChI=1S/C32H20N4O/c1-2-11-22(12-3-1)27-26-18-17-21-10-5-7-15-24(21)29(26)37-32-28(27)31-34-30(35-36(31)19-33-32)25-16-8-13-20-9-4-6-14-23(20)25/h1-19,27H/t27-/m0/s1.
What are the key properties of (2S)-6-naphthalen-1-yl-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-nonaene?
(2S)-6-naphthalen-1-yl-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-nonaene has a molecular weight of 476.54 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-naphthalen-1-yl-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-nonaene is sourced from PubChem (CID 40816945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).