(Z)-2-(6-methyl-1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-1-[8-methyl-4-[4-(3,7,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)naphthalen-1-yl]-7,8-dihydronaphthalen-1-yl]ethenamine

C38H32N6 — CID 134478689

IUPAC(Z)-2-(6-methyl-1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-1-[8-methyl-4-[4-(3,7,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)naphthalen-1-yl]-7,8-dihydronaphthalen-1-yl]ethenamine
SMILESCc1c(/C=C(\N)c2ccc(-c3ccc(-c4cc5[nH]c6cc[nH]c6c5[nH]4)c4ccccc34)c3c2C(C)CC=C3)[nH]c2cc[nH]c12
InChIInChI=1S/C38H32N6/c1-20-6-5-9-27-25(11-13-28(35(20)27)29(39)18-32-21(2)36-30(42-32)14-16-40-36)24-10-12-26(23-8-4-3-7-22(23)24)33-19-34-38(44-33)37-31(43-34)15-17-41-37/h3-5,7-20,40-44H,6,39H2,1-2H3/b29-18-
InChIKeyZMYDTVUXENZHIU-MIXAMLLLSA-N
MW572.72 g/mol
LogP9.56
Rot. Bonds4

About (Z)-2-(6-methyl-1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-1-[8-methyl-4-[4-(3,7,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)naphthalen-1-yl]-7,8-dihydronaphthalen-1-yl]ethenamine

(Z)-2-(6-methyl-1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-1-[8-methyl-4-[4-(3,7,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)naphthalen-1-yl]-7,8-dihydronaphthalen-1-yl]ethenamine (PubChem CID 134478689) has the molecular formula C38H32N6 and a molecular weight of 572.72 g/mol. Its IUPAC name is (Z)-2-(6-methyl-1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-1-[8-methyl-4-[4-(3,7,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)naphthalen-1-yl]-7,8-dihydronaphthalen-1-yl]ethenamine.

Molecular Properties

Compound Name(Z)-2-(6-methyl-1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-1-[8-methyl-4-[4-(3,7,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)naphthalen-1-yl]-7,8-dihydronaphthalen-1-yl]ethenamine
PubChem CID134478689
Molecular FormulaC38H32N6
Molecular Weight572.72 g/mol
Exact Mass572.27
IUPAC Name(Z)-2-(6-methyl-1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-1-[8-methyl-4-[4-(3,7,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)naphthalen-1-yl]-7,8-dihydronaphthalen-1-yl]ethenamine
SMILESCc1c(/C=C(\N)c2ccc(-c3ccc(-c4cc5[nH]c6cc[nH]c6c5[nH]4)c4ccccc34)c3c2C(C)CC=C3)[nH]c2cc[nH]c12
InChIInChI=1S/C38H32N6/c1-20-6-5-9-27-25(11-13-28(35(20)27)29(39)18-32-21(2)36-30(42-32)14-16-40-36)24-10-12-26(23-8-4-3-7-22(23)24)33-19-34-38(44-33)37-31(43-34)15-17-41-37/h3-5,7-20,40-44H,6,39H2,1-2H3/b29-18-
InChIKeyZMYDTVUXENZHIU-MIXAMLLLSA-N
XLogP9.56
TPSA104.97 Ų
H-Bond Donors6
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.72
LogP ≤ 59.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 101

Analyze (Z)-2-(6-methyl-1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-1-[8-methyl-4-[4-(3,7,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)naphthalen-1-yl]-7,8-dihydronaphthalen-1-yl]ethenamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(6-methyl-1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-1-[8-methyl-4-[4-(3,7,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)naphthalen-1-yl]-7,8-dihydronaphthalen-1-yl]ethenamine?
The IUPAC name of (Z)-2-(6-methyl-1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-1-[8-methyl-4-[4-(3,7,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)naphthalen-1-yl]-7,8-dihydronaphthalen-1-yl]ethenamine (CID 134478689) is (Z)-2-(6-methyl-1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-1-[8-methyl-4-[4-(3,7,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)naphthalen-1-yl]-7,8-dihydronaphthalen-1-yl]ethenamine.
What is the SMILES notation for (Z)-2-(6-methyl-1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-1-[8-methyl-4-[4-(3,7,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)naphthalen-1-yl]-7,8-dihydronaphthalen-1-yl]ethenamine?
The canonical SMILES for (Z)-2-(6-methyl-1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-1-[8-methyl-4-[4-(3,7,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)naphthalen-1-yl]-7,8-dihydronaphthalen-1-yl]ethenamine is Cc1c(/C=C(\N)c2ccc(-c3ccc(-c4cc5[nH]c6cc[nH]c6c5[nH]4)c4ccccc34)c3c2C(C)CC=C3)[nH]c2cc[nH]c12.
What is the InChIKey of (Z)-2-(6-methyl-1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-1-[8-methyl-4-[4-(3,7,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)naphthalen-1-yl]-7,8-dihydronaphthalen-1-yl]ethenamine?
The InChIKey is ZMYDTVUXENZHIU-MIXAMLLLSA-N. The full InChI is InChI=1S/C38H32N6/c1-20-6-5-9-27-25(11-13-28(35(20)27)29(39)18-32-21(2)36-30(42-32)14-16-40-36)24-10-12-26(23-8-4-3-7-22(23)24)33-19-34-38(44-33)37-31(43-34)15-17-41-37/h3-5,7-20,40-44H,6,39H2,1-2H3/b29-18-.
What are the key properties of (Z)-2-(6-methyl-1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-1-[8-methyl-4-[4-(3,7,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)naphthalen-1-yl]-7,8-dihydronaphthalen-1-yl]ethenamine?
(Z)-2-(6-methyl-1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-1-[8-methyl-4-[4-(3,7,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)naphthalen-1-yl]-7,8-dihydronaphthalen-1-yl]ethenamine has a molecular weight of 572.72 g/mol, XLogP of 9.56, 4 rotatable bonds, 6 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(6-methyl-1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-1-[8-methyl-4-[4-(3,7,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)naphthalen-1-yl]-7,8-dihydronaphthalen-1-yl]ethenamine is sourced from PubChem (CID 134478689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).