19-[3-(1-azabicyclo[3.1.0]hex-3-en-3-yl)-5-pyridin-3-ylphenyl]-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene

C40H26N4O — CID 129223694

IUPAC19-[3-(1-azabicyclo[3.1.0]hex-3-en-3-yl)-5-pyridin-3-ylphenyl]-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene
SMILESC1=C(c2cc(-c3cccnc3)cc(-n3c4ccccc4c4c5c6ccccc6n6c5c(cc43)Oc3ccccc3-6)c2)CN2CC12
InChIInChI=1S/C40H26N4O/c1-3-11-32-30(9-1)38-35(20-37-40-39(38)31-10-2-4-12-33(31)44(40)34-13-5-6-14-36(34)45-37)43(32)28-17-25(24-8-7-15-41-21-24)16-26(18-28)27-19-29-23-42(29)22-27/h1-21,29H,22-23H2
InChIKeyHNPSQOZYHWBRDA-UHFFFAOYSA-N
MW578.68 g/mol
LogP9.13
Rot. Bonds3

About 19-[3-(1-azabicyclo[3.1.0]hex-3-en-3-yl)-5-pyridin-3-ylphenyl]-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene

19-[3-(1-azabicyclo[3.1.0]hex-3-en-3-yl)-5-pyridin-3-ylphenyl]-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene (PubChem CID 129223694) has the molecular formula C40H26N4O and a molecular weight of 578.68 g/mol. Its IUPAC name is 19-[3-(1-azabicyclo[3.1.0]hex-3-en-3-yl)-5-pyridin-3-ylphenyl]-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene.

Molecular Properties

Compound Name19-[3-(1-azabicyclo[3.1.0]hex-3-en-3-yl)-5-pyridin-3-ylphenyl]-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene
PubChem CID129223694
Molecular FormulaC40H26N4O
Molecular Weight578.68 g/mol
Exact Mass578.21
IUPAC Name19-[3-(1-azabicyclo[3.1.0]hex-3-en-3-yl)-5-pyridin-3-ylphenyl]-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene
SMILESC1=C(c2cc(-c3cccnc3)cc(-n3c4ccccc4c4c5c6ccccc6n6c5c(cc43)Oc3ccccc3-6)c2)CN2CC12
InChIInChI=1S/C40H26N4O/c1-3-11-32-30(9-1)38-35(20-37-40-39(38)31-10-2-4-12-33(31)44(40)34-13-5-6-14-36(34)45-37)43(32)28-17-25(24-8-7-15-41-21-24)16-26(18-28)27-19-29-23-42(29)22-27/h1-21,29H,22-23H2
InChIKeyHNPSQOZYHWBRDA-UHFFFAOYSA-N
XLogP9.13
TPSA34.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 19-[3-(1-azabicyclo[3.1.0]hex-3-en-3-yl)-5-pyridin-3-ylphenyl]-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene with MolForge

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Related Compounds

10-(3-carbazol-9-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 164795408
19-[4-(3-pyrimidin-2-ylphenyl)-1,4-dihydroquinazolin-2-yl]-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene
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10-[4-[5-(4-carbazol-9-ylphenyl)-3-pyridinyl]phenyl]phenoxazine
CID 59372053
6-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]-2,3-diphenylfuro[3,2-c]carbazole
CID 118228107
3-(3-carbazol-9-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 164795494
9-(2,6-dipyridin-3-yl-4-pyridinyl)carbazole
CID 135264911
3-carbazol-9-yl-9-(3-pyridin-3-ylphenyl)carbazole
CID 126749641
9-[3-(4-dibenzothiophen-4-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)-5-pyridin-3-ylphenyl]carbazole
CID 154950121
9-[3-carbazol-9-yl-5-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]carbazole
CID 162774177
9-[4-(4-carbazol-9-ylphenyl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
CID 164795287
9-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
CID 164795626
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Frequently Asked Questions

What is the IUPAC name of 19-[3-(1-azabicyclo[3.1.0]hex-3-en-3-yl)-5-pyridin-3-ylphenyl]-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene?
The IUPAC name of 19-[3-(1-azabicyclo[3.1.0]hex-3-en-3-yl)-5-pyridin-3-ylphenyl]-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene (CID 129223694) is 19-[3-(1-azabicyclo[3.1.0]hex-3-en-3-yl)-5-pyridin-3-ylphenyl]-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene.
What is the SMILES notation for 19-[3-(1-azabicyclo[3.1.0]hex-3-en-3-yl)-5-pyridin-3-ylphenyl]-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene?
The canonical SMILES for 19-[3-(1-azabicyclo[3.1.0]hex-3-en-3-yl)-5-pyridin-3-ylphenyl]-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene is C1=C(c2cc(-c3cccnc3)cc(-n3c4ccccc4c4c5c6ccccc6n6c5c(cc43)Oc3ccccc3-6)c2)CN2CC12.
What is the InChIKey of 19-[3-(1-azabicyclo[3.1.0]hex-3-en-3-yl)-5-pyridin-3-ylphenyl]-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene?
The InChIKey is HNPSQOZYHWBRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4O/c1-3-11-32-30(9-1)38-35(20-37-40-39(38)31-10-2-4-12-33(31)44(40)34-13-5-6-14-36(34)45-37)43(32)28-17-25(24-8-7-15-41-21-24)16-26(18-28)27-19-29-23-42(29)22-27/h1-21,29H,22-23H2.
What are the key properties of 19-[3-(1-azabicyclo[3.1.0]hex-3-en-3-yl)-5-pyridin-3-ylphenyl]-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene?
19-[3-(1-azabicyclo[3.1.0]hex-3-en-3-yl)-5-pyridin-3-ylphenyl]-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene has a molecular weight of 578.68 g/mol, XLogP of 9.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[3-(1-azabicyclo[3.1.0]hex-3-en-3-yl)-5-pyridin-3-ylphenyl]-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene is sourced from PubChem (CID 129223694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).