3-[9-(3,4-dimethylanilino)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]phenol

C32H27N7O — CID 3723431

IUPAC3-[9-(3,4-dimethylanilino)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]phenol
SMILESCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)C3c2cccc(O)c2)cc1C
InChIInChI=1S/C32H27N7O/c1-19-14-15-23(17-20(19)2)34-30-32-36-31-28(21(3)37-39(31)27-13-6-7-16-33-27)29(22-9-8-10-24(40)18-22)38(32)26-12-5-4-11-25(26)35-30/h4-18,29,40H,1-3H3,(H,34,35)
InChIKeyQLTCMFOOKTZBOU-UHFFFAOYSA-N
MW525.62 g/mol
LogP6.69
Rot. Bonds3

About 3-[9-(3,4-dimethylanilino)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]phenol

3-[9-(3,4-dimethylanilino)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]phenol (PubChem CID 3723431) has the molecular formula C32H27N7O and a molecular weight of 525.62 g/mol. Its IUPAC name is 3-[9-(3,4-dimethylanilino)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]phenol.

Molecular Properties

Compound Name3-[9-(3,4-dimethylanilino)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]phenol
PubChem CID3723431
Molecular FormulaC32H27N7O
Molecular Weight525.62 g/mol
Exact Mass525.23
IUPAC Name3-[9-(3,4-dimethylanilino)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]phenol
SMILESCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)C3c2cccc(O)c2)cc1C
InChIInChI=1S/C32H27N7O/c1-19-14-15-23(17-20(19)2)34-30-32-36-31-28(21(3)37-39(31)27-13-6-7-16-33-27)29(22-9-8-10-24(40)18-22)38(32)26-12-5-4-11-25(26)35-30/h4-18,29,40H,1-3H3,(H,34,35)
InChIKeyQLTCMFOOKTZBOU-UHFFFAOYSA-N
XLogP6.69
TPSA90.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[9-(3,4-dimethylanilino)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(3,4-dimethylanilino)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]phenol?
The IUPAC name of 3-[9-(3,4-dimethylanilino)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]phenol (CID 3723431) is 3-[9-(3,4-dimethylanilino)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]phenol.
What is the SMILES notation for 3-[9-(3,4-dimethylanilino)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]phenol?
The canonical SMILES for 3-[9-(3,4-dimethylanilino)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]phenol is Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)C3c2cccc(O)c2)cc1C.
What is the InChIKey of 3-[9-(3,4-dimethylanilino)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]phenol?
The InChIKey is QLTCMFOOKTZBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7O/c1-19-14-15-23(17-20(19)2)34-30-32-36-31-28(21(3)37-39(31)27-13-6-7-16-33-27)29(22-9-8-10-24(40)18-22)38(32)26-12-5-4-11-25(26)35-30/h4-18,29,40H,1-3H3,(H,34,35).
What are the key properties of 3-[9-(3,4-dimethylanilino)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]phenol?
3-[9-(3,4-dimethylanilino)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]phenol has a molecular weight of 525.62 g/mol, XLogP of 6.69, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(3,4-dimethylanilino)-15-methyl-13-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-17-yl]phenol is sourced from PubChem (CID 3723431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).