4-(6-methoxy-3-pyridinyl)-12-methyl-16-[4-(2-methylbut-3-yn-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene

C29H24N6O — CID 140886711

IUPAC4-(6-methoxy-3-pyridinyl)-12-methyl-16-[4-(2-methylbut-3-yn-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene
SMILESC#CC(C)(C)c1ccc(-n2c3c4cc(-c5ccc(OC)nc5)ccc4ncc3n3c(C)nnc23)cc1
InChIInChI=1S/C29H24N6O/c1-6-29(3,4)21-9-11-22(12-10-21)35-27-23-15-19(20-8-14-26(36-5)31-16-20)7-13-24(23)30-17-25(27)34-18(2)32-33-28(34)35/h1,7-17H,2-5H3
InChIKeyMIPXLBKWNKOCFU-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.51
Rot. Bonds4

About 4-(6-methoxy-3-pyridinyl)-12-methyl-16-[4-(2-methylbut-3-yn-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene

4-(6-methoxy-3-pyridinyl)-12-methyl-16-[4-(2-methylbut-3-yn-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene (PubChem CID 140886711) has the molecular formula C29H24N6O and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-(6-methoxy-3-pyridinyl)-12-methyl-16-[4-(2-methylbut-3-yn-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene.

Molecular Properties

Compound Name4-(6-methoxy-3-pyridinyl)-12-methyl-16-[4-(2-methylbut-3-yn-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene
PubChem CID140886711
Molecular FormulaC29H24N6O
Molecular Weight472.55 g/mol
Exact Mass472.20
IUPAC Name4-(6-methoxy-3-pyridinyl)-12-methyl-16-[4-(2-methylbut-3-yn-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene
SMILESC#CC(C)(C)c1ccc(-n2c3c4cc(-c5ccc(OC)nc5)ccc4ncc3n3c(C)nnc23)cc1
InChIInChI=1S/C29H24N6O/c1-6-29(3,4)21-9-11-22(12-10-21)35-27-23-15-19(20-8-14-26(36-5)31-16-20)7-13-24(23)30-17-25(27)34-18(2)32-33-28(34)35/h1,7-17H,2-5H3
InChIKeyMIPXLBKWNKOCFU-UHFFFAOYSA-N
XLogP5.51
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(6-methoxy-3-pyridinyl)-12-methyl-16-[4-(2-methylbut-3-yn-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene with MolForge

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Related Compounds

16-(4-tert-butylphenyl)-12-methyl-4-pyridin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene
CID 140886680
5-[16-(4-tert-butylphenyl)-12-methyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 153321504
5-[16-(4-tert-butylphenyl)-12-ethyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-N-methylpyridin-2-amine
CID 140886678
1-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]cyclopropane-1-carbonitrile;4-methylbenzenesulfonic acid
CID 87185153
5-[16-(4-tert-butylphenyl)-12-ethyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-N-(2-morpholin-4-ylethyl)pyridin-2-amine
CID 140886655
2-methyl-2-[4-(4-quinolin-3-yl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile
CID 140886703
2-methyl-2-[4-(4-quinolin-3-yl-8,11,14,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-16-yl)phenyl]propanenitrile
CID 140886720
8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 57344810
[1-(6-methoxy-3-pyridinyl)-3-methyl-8-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-ylidene]cyanamide
CID 56599113
2-[4-[8-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
CID 175554781
2-[4-[8-(4-aminophenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
CID 175554808
8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-pyrazol-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 11977654

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-3-pyridinyl)-12-methyl-16-[4-(2-methylbut-3-yn-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene?
The IUPAC name of 4-(6-methoxy-3-pyridinyl)-12-methyl-16-[4-(2-methylbut-3-yn-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene (CID 140886711) is 4-(6-methoxy-3-pyridinyl)-12-methyl-16-[4-(2-methylbut-3-yn-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene.
What is the SMILES notation for 4-(6-methoxy-3-pyridinyl)-12-methyl-16-[4-(2-methylbut-3-yn-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene?
The canonical SMILES for 4-(6-methoxy-3-pyridinyl)-12-methyl-16-[4-(2-methylbut-3-yn-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene is C#CC(C)(C)c1ccc(-n2c3c4cc(-c5ccc(OC)nc5)ccc4ncc3n3c(C)nnc23)cc1.
What is the InChIKey of 4-(6-methoxy-3-pyridinyl)-12-methyl-16-[4-(2-methylbut-3-yn-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene?
The InChIKey is MIPXLBKWNKOCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O/c1-6-29(3,4)21-9-11-22(12-10-21)35-27-23-15-19(20-8-14-26(36-5)31-16-20)7-13-24(23)30-17-25(27)34-18(2)32-33-28(34)35/h1,7-17H,2-5H3.
What are the key properties of 4-(6-methoxy-3-pyridinyl)-12-methyl-16-[4-(2-methylbut-3-yn-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene?
4-(6-methoxy-3-pyridinyl)-12-methyl-16-[4-(2-methylbut-3-yn-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene has a molecular weight of 472.55 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-3-pyridinyl)-12-methyl-16-[4-(2-methylbut-3-yn-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaene is sourced from PubChem (CID 140886711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).