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

C42H26N6O — CID 129223668

IUPAC19-[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
SMILESc1cnc(-c2cccc(C3N=C(n4c5ccccc5c5c6c7ccccc7n7c6c(cc54)Oc4ccccc4-7)Nc4ccccc43)c2)nc1
InChIInChI=1S/C42H26N6O/c1-4-16-30-27(13-1)39(25-11-9-12-26(23-25)41-43-21-10-22-44-41)46-42(45-30)48-32-18-6-2-14-28(32)37-34(48)24-36-40-38(37)29-15-3-5-17-31(29)47(40)33-19-7-8-20-35(33)49-36/h1-24,39H,(H,45,46)
InChIKeyGXDOYBBZELJTBI-UHFFFAOYSA-N
MW630.71 g/mol
LogP9.87
Rot. Bonds2

About 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

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 (PubChem CID 129223668) has the molecular formula C42H26N6O and a molecular weight of 630.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19-[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
PubChem CID129223668
Molecular FormulaC42H26N6O
Molecular Weight630.71 g/mol
Exact Mass630.22
IUPAC Name19-[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
SMILESc1cnc(-c2cccc(C3N=C(n4c5ccccc5c5c6c7ccccc7n7c6c(cc54)Oc4ccccc4-7)Nc4ccccc43)c2)nc1
InChIInChI=1S/C42H26N6O/c1-4-16-30-27(13-1)39(25-11-9-12-26(23-25)41-43-21-10-22-44-41)46-42(45-30)48-32-18-6-2-14-28(32)37-34(48)24-36-40-38(37)29-15-3-5-17-31(29)47(40)33-19-7-8-20-35(33)49-36/h1-24,39H,(H,45,46)
InChIKeyGXDOYBBZELJTBI-UHFFFAOYSA-N
XLogP9.87
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
25-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,16-dioxa-9,25-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene
CID 134559904
12-(4-naphtho[1,2-b][1]benzofuran-8-yl-1,4-dihydroquinazolin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 156564240
2-carbazol-9-yl-4-(3,5-diphenylphenyl)-1,4-dihydrothieno[3,2-d]pyrimidine
CID 144816175
5-[3-(4-phenyl-1,4-dihydroquinazolin-2-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]
CID 118880673
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
10-[3,5-di(pyrimidin-2-yl)phenyl]phenoxazine
CID 58251203
9-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 166702509
5-[3-[3-[3-(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-nonaen-5-yl)phenyl]phenyl]phenyl]-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 67967954
5-(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-nonaen-5-yl)-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 67967970
5-[3-[3-[4-(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-nonaen-5-yl)phenyl]phenyl]phenyl]-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 67967957
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 129223668) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cnc(-c2cccc(C3N=C(n4c5ccccc5c5c6c7ccccc7n7c6c(cc54)Oc4ccccc4-7)Nc4ccccc43)c2)nc1.
What is the InChIKey of 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?
The InChIKey is GXDOYBBZELJTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N6O/c1-4-16-30-27(13-1)39(25-11-9-12-26(23-25)41-43-21-10-22-44-41)46-42(45-30)48-32-18-6-2-14-28(32)37-34(48)24-36-40-38(37)29-15-3-5-17-31(29)47(40)33-19-7-8-20-35(33)49-36/h1-24,39H,(H,45,46).
What are the key properties of 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?
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 has a molecular weight of 630.71 g/mol, XLogP of 9.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129223668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).