12-(4-pyridin-2-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

C33H20N4 — CID 155788819

IUPAC12-(4-pyridin-2-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
SMILESc1ccc(-c2nc(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)nc3ccccc23)nc1
InChIInChI=1S/C33H20N4/c1-2-12-23-21(9-1)18-19-25-24-14-7-10-22-11-8-17-29(30(22)24)37(32(23)25)33-35-27-15-4-3-13-26(27)31(36-33)28-16-5-6-20-34-28/h1-20H
InChIKeyGTESEZHCMWPZEI-UHFFFAOYSA-N
MW472.55 g/mol
LogP8.45
Rot. Bonds2

About 12-(4-pyridin-2-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

12-(4-pyridin-2-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (PubChem CID 155788819) has the molecular formula C33H20N4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 12-(4-pyridin-2-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

Molecular Properties

Compound Name12-(4-pyridin-2-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
PubChem CID155788819
Molecular FormulaC33H20N4
Molecular Weight472.55 g/mol
Exact Mass472.17
IUPAC Name12-(4-pyridin-2-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
SMILESc1ccc(-c2nc(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)nc3ccccc23)nc1
InChIInChI=1S/C33H20N4/c1-2-12-23-21(9-1)18-19-25-24-14-7-10-22-11-8-17-29(30(22)24)37(32(23)25)33-35-27-15-4-3-13-26(27)31(36-33)28-16-5-6-20-34-28/h1-20H
InChIKeyGTESEZHCMWPZEI-UHFFFAOYSA-N
XLogP8.45
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-(4-pyridin-2-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene with MolForge

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Related Compounds

12-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 147461570
12-[2-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 146214121
2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-2-yl]-4-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155789094
12-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 155788802
2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-(4-phenylnaphthalen-1-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 155789205
12-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 155788573
12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 155789233
12-[1-(4-carbazol-9-ylquinazolin-2-yl)naphthalen-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[3-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[5-(4-pyridin-2-ylquinazolin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[3-(4-pyridin-3-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 161237052
8-[4-(9-phenylcarbazol-4-yl)quinazolin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 146214108
8-(4-dibenzothiophen-2-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 146214105
12-(4-dibenzofuran-1-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 149123745
1,23-diazaoctacyclo[18.10.2.12,6.011,16.017,31.024,32.025,30.010,33]tritriaconta-2,4,6(33),7,9,11,13,15,17(31),18,20(32),21,23,25,27,29-hexadecaene
CID 170236372

Frequently Asked Questions

What is the IUPAC name of 12-(4-pyridin-2-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
The IUPAC name of 12-(4-pyridin-2-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (CID 155788819) is 12-(4-pyridin-2-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.
What is the SMILES notation for 12-(4-pyridin-2-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
The canonical SMILES for 12-(4-pyridin-2-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is c1ccc(-c2nc(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)nc3ccccc23)nc1.
What is the InChIKey of 12-(4-pyridin-2-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
The InChIKey is GTESEZHCMWPZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N4/c1-2-12-23-21(9-1)18-19-25-24-14-7-10-22-11-8-17-29(30(22)24)37(32(23)25)33-35-27-15-4-3-13-26(27)31(36-33)28-16-5-6-20-34-28/h1-20H.
What are the key properties of 12-(4-pyridin-2-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
12-(4-pyridin-2-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene has a molecular weight of 472.55 g/mol, XLogP of 8.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-pyridin-2-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is sourced from PubChem (CID 155788819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).