3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene

C41H27N3O — CID 118602146

IUPAC3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene
SMILESCC1(C)c2ccc3ccccc3c2-c2oc3c(ccc4c5ccccc5n(-c5nc(-c6ccccc6)c6ccccc6n5)c43)c21
InChIInChI=1S/C41H27N3O/c1-41(2)31-23-20-24-12-6-7-15-26(24)34(31)39-35(41)30-22-21-28-27-16-9-11-19-33(27)44(37(28)38(30)45-39)40-42-32-18-10-8-17-29(32)36(43-40)25-13-4-3-5-14-25/h3-23H,1-2H3
InChIKeyVUFPMNKGNFXEIJ-UHFFFAOYSA-N
MW577.69 g/mol
LogP10.60
Rot. Bonds2

About 3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene

3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene (PubChem CID 118602146) has the molecular formula C41H27N3O and a molecular weight of 577.69 g/mol. Its IUPAC name is 3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene.

Molecular Properties

Compound Name3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene
PubChem CID118602146
Molecular FormulaC41H27N3O
Molecular Weight577.69 g/mol
Exact Mass577.22
IUPAC Name3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene
SMILESCC1(C)c2ccc3ccccc3c2-c2oc3c(ccc4c5ccccc5n(-c5nc(-c6ccccc6)c6ccccc6n5)c43)c21
InChIInChI=1S/C41H27N3O/c1-41(2)31-23-20-24-12-6-7-15-26(24)34(31)39-35(41)30-22-21-28-27-16-9-11-19-33(27)44(37(28)38(30)45-39)40-42-32-18-10-8-17-29(32)36(43-40)25-13-4-3-5-14-25/h3-23H,1-2H3
InChIKeyVUFPMNKGNFXEIJ-UHFFFAOYSA-N
XLogP10.60
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene with MolForge

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Related Compounds

11,11-dimethyl-27-(4-phenylquinazolin-2-yl)-3-oxa-27-azaheptacyclo[14.11.0.02,13.04,12.05,10.017,26.020,25]heptacosa-1(16),2(13),4(12),5,7,9,14,17(26),18,20,22,24-dodecaene
CID 118602137
13,13-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.03,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(25),19,21,23,26-dodecaene
CID 118602298
3-(4,6-diphenylquinazolin-2-yl)-15,15-dimethyl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 118602121
14,14-dimethyl-3-(4-phenylquinazolin-2-yl)-22-thia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene
CID 118602098
12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 122464936
12-(4-phenylquinazolin-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 126580317
13,13-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azaheptacyclo[14.11.0.02,14.03,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(25),19,21,23,26-dodecaene
CID 118602379
5,5-dimethyl-27-(4-phenylquinazolin-2-yl)-3-oxa-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene
CID 118602287
12,12,13,13-tetramethyl-17-(4-phenylquinazolin-2-yl)-17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene
CID 163755346
18,18-dimethyl-9-(4-phenylquinazolin-2-yl)-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 122464922
12-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 130333810
15-phenyl-18-(4-phenylquinazolin-2-yl)-12-oxa-15,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 126679145

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene?
The IUPAC name of 3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene (CID 118602146) is 3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene.
What is the SMILES notation for 3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene?
The canonical SMILES for 3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene is CC1(C)c2ccc3ccccc3c2-c2oc3c(ccc4c5ccccc5n(-c5nc(-c6ccccc6)c6ccccc6n5)c43)c21.
What is the InChIKey of 3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene?
The InChIKey is VUFPMNKGNFXEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3O/c1-41(2)31-23-20-24-12-6-7-15-26(24)34(31)39-35(41)30-22-21-28-27-16-9-11-19-33(27)44(37(28)38(30)45-39)40-42-32-18-10-8-17-29(32)36(43-40)25-13-4-3-5-14-25/h3-23H,1-2H3.
What are the key properties of 3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene?
3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene has a molecular weight of 577.69 g/mol, XLogP of 10.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene is sourced from PubChem (CID 118602146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).