14-[9-(4-phenylquinazolin-2-yl)pyrido[2,3-b]indol-6-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C44H25N5O — CID 145067338

IUPAC14-[9-(4-phenylquinazolin-2-yl)pyrido[2,3-b]indol-6-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-n3c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7oc56)cc4c4cccnc43)nc3ccccc23)cc1
InChIInChI=1S/C44H25N5O/c1-2-11-26(12-3-1)40-32-15-5-8-18-36(32)47-44(48-40)49-37-23-20-27(25-34(37)30-16-10-24-45-43(30)49)41-33-22-21-29-28-13-6-9-19-38(28)50-42(29)39(33)31-14-4-7-17-35(31)46-41/h1-25H
InChIKeyDDABLPVOAURDIO-UHFFFAOYSA-N
MW639.72 g/mol
LogP11.06
Rot. Bonds3

About 14-[9-(4-phenylquinazolin-2-yl)pyrido[2,3-b]indol-6-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-[9-(4-phenylquinazolin-2-yl)pyrido[2,3-b]indol-6-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 145067338) has the molecular formula C44H25N5O and a molecular weight of 639.72 g/mol. Its IUPAC name is 14-[9-(4-phenylquinazolin-2-yl)pyrido[2,3-b]indol-6-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

Compound Name14-[9-(4-phenylquinazolin-2-yl)pyrido[2,3-b]indol-6-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
PubChem CID145067338
Molecular FormulaC44H25N5O
Molecular Weight639.72 g/mol
Exact Mass639.21
IUPAC Name14-[9-(4-phenylquinazolin-2-yl)pyrido[2,3-b]indol-6-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-n3c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7oc56)cc4c4cccnc43)nc3ccccc23)cc1
InChIInChI=1S/C44H25N5O/c1-2-11-26(12-3-1)40-32-15-5-8-18-36(32)47-44(48-40)49-37-23-20-27(25-34(37)30-16-10-24-45-43(30)49)41-33-22-21-29-28-13-6-9-19-38(28)50-42(29)39(33)31-14-4-7-17-35(31)46-41/h1-25H
InChIKeyDDABLPVOAURDIO-UHFFFAOYSA-N
XLogP11.06
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-[9-(4-phenylquinazolin-2-yl)pyrido[2,3-b]indol-6-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene with MolForge

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Related Compounds

14-[9-(4-phenylquinazolin-2-yl)pyrido[2,3-b]indol-6-yl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 145067414
3-phenyl-5-[4-(3-phenylphenyl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole
CID 118283324
3-(9-phenylcarbazol-3-yl)-12-(4-phenylquinazolin-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 90050449
20-phenyl-24-[4-(4-phenylphenyl)quinazolin-2-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 129292575
5-[3-phenyl-5-[3-[3-[3-[3-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 146215678
14-[3-[7-(1,10-phenanthrolin-5-yl)triphenylen-2-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 146231171
21-dibenzofuran-3-yl-9-(4-phenylquinazolin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 155335501
12-(4-phenylquinazolin-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 126580317
15-naphthalen-1-yl-10-[4-(4-phenylphenyl)quinazolin-2-yl]-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 126677767
5-(4-phenylquinazolin-2-yl)-3-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-c]carbazole
CID 118283315
14-(3-methylphenyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 146231120
18-(4-dibenzofuran-2-ylquinazolin-2-yl)-9-oxa-18-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 118672656

Frequently Asked Questions

What is the IUPAC name of 14-[9-(4-phenylquinazolin-2-yl)pyrido[2,3-b]indol-6-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The IUPAC name of 14-[9-(4-phenylquinazolin-2-yl)pyrido[2,3-b]indol-6-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 145067338) is 14-[9-(4-phenylquinazolin-2-yl)pyrido[2,3-b]indol-6-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.
What is the SMILES notation for 14-[9-(4-phenylquinazolin-2-yl)pyrido[2,3-b]indol-6-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The canonical SMILES for 14-[9-(4-phenylquinazolin-2-yl)pyrido[2,3-b]indol-6-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1ccc(-c2nc(-n3c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7oc56)cc4c4cccnc43)nc3ccccc23)cc1.
What is the InChIKey of 14-[9-(4-phenylquinazolin-2-yl)pyrido[2,3-b]indol-6-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The InChIKey is DDABLPVOAURDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N5O/c1-2-11-26(12-3-1)40-32-15-5-8-18-36(32)47-44(48-40)49-37-23-20-27(25-34(37)30-16-10-24-45-43(30)49)41-33-22-21-29-28-13-6-9-19-38(28)50-42(29)39(33)31-14-4-7-17-35(31)46-41/h1-25H.
What are the key properties of 14-[9-(4-phenylquinazolin-2-yl)pyrido[2,3-b]indol-6-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
14-[9-(4-phenylquinazolin-2-yl)pyrido[2,3-b]indol-6-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 639.72 g/mol, XLogP of 11.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[9-(4-phenylquinazolin-2-yl)pyrido[2,3-b]indol-6-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 145067338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).