29-[4-[2-(trideuteriomethyl)phenyl]quinazolin-2-yl]-3,28-dioxa-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

C41H25N3O2 — CID 155631574

IUPAC29-[4-[2-(trideuteriomethyl)phenyl]quinazolin-2-yl]-3,28-dioxa-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
SMILES[2H]C([2H])([2H])c1ccccc1-c1nc(N2Oc3ccc4ccccc4c3-c3c2c2oc4ccccc4c2c2ccccc32)nc2ccccc12
InChIInChI=1S/C41H25N3O2/c1-24-12-2-4-14-26(24)38-30-18-8-10-20-32(30)42-41(43-38)44-39-37(36-27-15-5-3-13-25(27)22-23-34(36)46-44)29-17-7-6-16-28(29)35-31-19-9-11-21-33(31)45-40(35)39/h2-23H,1H3/i1D3
InChIKeyWHRNUIWAESXQGT-FIBGUPNXSA-N
MW594.69 g/mol
LogP10.92
Rot. Bonds3

About 29-[4-[2-(trideuteriomethyl)phenyl]quinazolin-2-yl]-3,28-dioxa-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

29-[4-[2-(trideuteriomethyl)phenyl]quinazolin-2-yl]-3,28-dioxa-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 155631574) has the molecular formula C41H25N3O2 and a molecular weight of 594.69 g/mol. Its IUPAC name is 29-[4-[2-(trideuteriomethyl)phenyl]quinazolin-2-yl]-3,28-dioxa-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name29-[4-[2-(trideuteriomethyl)phenyl]quinazolin-2-yl]-3,28-dioxa-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
PubChem CID155631574
Molecular FormulaC41H25N3O2
Molecular Weight594.69 g/mol
Exact Mass594.21
IUPAC Name29-[4-[2-(trideuteriomethyl)phenyl]quinazolin-2-yl]-3,28-dioxa-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
SMILES[2H]C([2H])([2H])c1ccccc1-c1nc(N2Oc3ccc4ccccc4c3-c3c2c2oc4ccccc4c2c2ccccc32)nc2ccccc12
InChIInChI=1S/C41H25N3O2/c1-24-12-2-4-14-26(24)38-30-18-8-10-20-32(30)42-41(43-38)44-39-37(36-27-15-5-3-13-25(27)22-23-34(36)46-44)29-17-7-6-16-28(29)35-31-19-9-11-21-33(31)45-40(35)39/h2-23H,1H3/i1D3
InChIKeyWHRNUIWAESXQGT-FIBGUPNXSA-N
XLogP10.92
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 29-[4-[2-(trideuteriomethyl)phenyl]quinazolin-2-yl]-3,28-dioxa-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 29-[4-[2-(trideuteriomethyl)phenyl]quinazolin-2-yl]-3,28-dioxa-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The IUPAC name of 29-[4-[2-(trideuteriomethyl)phenyl]quinazolin-2-yl]-3,28-dioxa-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 155631574) is 29-[4-[2-(trideuteriomethyl)phenyl]quinazolin-2-yl]-3,28-dioxa-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 29-[4-[2-(trideuteriomethyl)phenyl]quinazolin-2-yl]-3,28-dioxa-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 29-[4-[2-(trideuteriomethyl)phenyl]quinazolin-2-yl]-3,28-dioxa-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is [2H]C([2H])([2H])c1ccccc1-c1nc(N2Oc3ccc4ccccc4c3-c3c2c2oc4ccccc4c2c2ccccc32)nc2ccccc12.
What is the InChIKey of 29-[4-[2-(trideuteriomethyl)phenyl]quinazolin-2-yl]-3,28-dioxa-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The InChIKey is WHRNUIWAESXQGT-FIBGUPNXSA-N. The full InChI is InChI=1S/C41H25N3O2/c1-24-12-2-4-14-26(24)38-30-18-8-10-20-32(30)42-41(43-38)44-39-37(36-27-15-5-3-13-25(27)22-23-34(36)46-44)29-17-7-6-16-28(29)35-31-19-9-11-21-33(31)45-40(35)39/h2-23H,1H3/i1D3.
What are the key properties of 29-[4-[2-(trideuteriomethyl)phenyl]quinazolin-2-yl]-3,28-dioxa-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
29-[4-[2-(trideuteriomethyl)phenyl]quinazolin-2-yl]-3,28-dioxa-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 594.69 g/mol, XLogP of 10.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 29-[4-[2-(trideuteriomethyl)phenyl]quinazolin-2-yl]-3,28-dioxa-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 155631574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).