7-methyl-2-[(2S,3E,4E)-2-methyl-3-(2-methylpropylidene)-4-(2-pyridin-4-ylpropylidene)-2H-pyrrol-5-yl]-4-pyridin-3-yl-1,8-dihydrocyclohepta[b]pyrrole

C32H34N4 — CID 145246948

IUPAC7-methyl-2-[(2S,3E,4E)-2-methyl-3-(2-methylpropylidene)-4-(2-pyridin-4-ylpropylidene)-2H-pyrrol-5-yl]-4-pyridin-3-yl-1,8-dihydrocyclohepta[b]pyrrole
SMILESCC1=CC=C(c2cccnc2)c2cc(C3=N[C@@H](C)C(=C/C(C)C)/C3=C\C(C)c3ccncc3)[nH]c2C1
InChIInChI=1S/C32H34N4/c1-20(2)15-27-23(5)35-32(29(27)17-22(4)24-10-13-33-14-11-24)31-18-28-26(25-7-6-12-34-19-25)9-8-21(3)16-30(28)36-31/h6-15,17-20,22-23,36H,16H2,1-5H3/b27-15+,29-17+/t22?,23-/m0/s1
InChIKeyODOOPMHMMHAMQT-QVFDHYKUSA-N
MW474.65 g/mol
LogP7.24
Rot. Bonds5

About 7-methyl-2-[(2S,3E,4E)-2-methyl-3-(2-methylpropylidene)-4-(2-pyridin-4-ylpropylidene)-2H-pyrrol-5-yl]-4-pyridin-3-yl-1,8-dihydrocyclohepta[b]pyrrole

7-methyl-2-[(2S,3E,4E)-2-methyl-3-(2-methylpropylidene)-4-(2-pyridin-4-ylpropylidene)-2H-pyrrol-5-yl]-4-pyridin-3-yl-1,8-dihydrocyclohepta[b]pyrrole (PubChem CID 145246948) has the molecular formula C32H34N4 and a molecular weight of 474.65 g/mol. Its IUPAC name is 7-methyl-2-[(2S,3E,4E)-2-methyl-3-(2-methylpropylidene)-4-(2-pyridin-4-ylpropylidene)-2H-pyrrol-5-yl]-4-pyridin-3-yl-1,8-dihydrocyclohepta[b]pyrrole.

Molecular Properties

Compound Name7-methyl-2-[(2S,3E,4E)-2-methyl-3-(2-methylpropylidene)-4-(2-pyridin-4-ylpropylidene)-2H-pyrrol-5-yl]-4-pyridin-3-yl-1,8-dihydrocyclohepta[b]pyrrole
PubChem CID145246948
Molecular FormulaC32H34N4
Molecular Weight474.65 g/mol
Exact Mass474.28
IUPAC Name7-methyl-2-[(2S,3E,4E)-2-methyl-3-(2-methylpropylidene)-4-(2-pyridin-4-ylpropylidene)-2H-pyrrol-5-yl]-4-pyridin-3-yl-1,8-dihydrocyclohepta[b]pyrrole
SMILESCC1=CC=C(c2cccnc2)c2cc(C3=N[C@@H](C)C(=C/C(C)C)/C3=C\C(C)c3ccncc3)[nH]c2C1
InChIInChI=1S/C32H34N4/c1-20(2)15-27-23(5)35-32(29(27)17-22(4)24-10-13-33-14-11-24)31-18-28-26(25-7-6-12-34-19-25)9-8-21(3)16-30(28)36-31/h6-15,17-20,22-23,36H,16H2,1-5H3/b27-15+,29-17+/t22?,23-/m0/s1
InChIKeyODOOPMHMMHAMQT-QVFDHYKUSA-N
XLogP7.24
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-methyl-2-[(2S,3E,4E)-2-methyl-3-(2-methylpropylidene)-4-(2-pyridin-4-ylpropylidene)-2H-pyrrol-5-yl]-4-pyridin-3-yl-1,8-dihydrocyclohepta[b]pyrrole with MolForge

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Related Compounds

2-[4-(furan-3-yl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]-6-pyridin-3-ylpyridin-3-amine
CID 145251893
2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-fluorophenyl)-7-methyl-1,8-dihydrocyclohepta[b]pyrrole
CID 145246739
bis(2-methylpropane);3-pyridin-3-ylpyridine
CID 158581875
4-methyl-3-propan-2-yl-5-pyridin-3-ylpyridine
CID 89458114
methane;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 177028413
3-(4-methylcyclohepta-1,3,6-trien-1-yl)pyridine
CID 142207417
3-(2,5-dimethyl-4-pyridin-3-ylphenyl)pyridine
CID 155748097
1-pyridin-4-yl-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43766878
3-(3-methyl-2,3-dihydrothiophen-4-yl)pyridine
CID 143076345
3-(4-chloro-2-methylphenyl)pyridine
CID 46317046
molecular hydrogen;3-(2-propan-2-yl-1H-imidazol-5-yl)pyridine
CID 144904418
(6S)-6-methyl-2-pyridin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 11564848

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[(2S,3E,4E)-2-methyl-3-(2-methylpropylidene)-4-(2-pyridin-4-ylpropylidene)-2H-pyrrol-5-yl]-4-pyridin-3-yl-1,8-dihydrocyclohepta[b]pyrrole?
The IUPAC name of 7-methyl-2-[(2S,3E,4E)-2-methyl-3-(2-methylpropylidene)-4-(2-pyridin-4-ylpropylidene)-2H-pyrrol-5-yl]-4-pyridin-3-yl-1,8-dihydrocyclohepta[b]pyrrole (CID 145246948) is 7-methyl-2-[(2S,3E,4E)-2-methyl-3-(2-methylpropylidene)-4-(2-pyridin-4-ylpropylidene)-2H-pyrrol-5-yl]-4-pyridin-3-yl-1,8-dihydrocyclohepta[b]pyrrole.
What is the SMILES notation for 7-methyl-2-[(2S,3E,4E)-2-methyl-3-(2-methylpropylidene)-4-(2-pyridin-4-ylpropylidene)-2H-pyrrol-5-yl]-4-pyridin-3-yl-1,8-dihydrocyclohepta[b]pyrrole?
The canonical SMILES for 7-methyl-2-[(2S,3E,4E)-2-methyl-3-(2-methylpropylidene)-4-(2-pyridin-4-ylpropylidene)-2H-pyrrol-5-yl]-4-pyridin-3-yl-1,8-dihydrocyclohepta[b]pyrrole is CC1=CC=C(c2cccnc2)c2cc(C3=N[C@@H](C)C(=C/C(C)C)/C3=C\C(C)c3ccncc3)[nH]c2C1.
What is the InChIKey of 7-methyl-2-[(2S,3E,4E)-2-methyl-3-(2-methylpropylidene)-4-(2-pyridin-4-ylpropylidene)-2H-pyrrol-5-yl]-4-pyridin-3-yl-1,8-dihydrocyclohepta[b]pyrrole?
The InChIKey is ODOOPMHMMHAMQT-QVFDHYKUSA-N. The full InChI is InChI=1S/C32H34N4/c1-20(2)15-27-23(5)35-32(29(27)17-22(4)24-10-13-33-14-11-24)31-18-28-26(25-7-6-12-34-19-25)9-8-21(3)16-30(28)36-31/h6-15,17-20,22-23,36H,16H2,1-5H3/b27-15+,29-17+/t22?,23-/m0/s1.
What are the key properties of 7-methyl-2-[(2S,3E,4E)-2-methyl-3-(2-methylpropylidene)-4-(2-pyridin-4-ylpropylidene)-2H-pyrrol-5-yl]-4-pyridin-3-yl-1,8-dihydrocyclohepta[b]pyrrole?
7-methyl-2-[(2S,3E,4E)-2-methyl-3-(2-methylpropylidene)-4-(2-pyridin-4-ylpropylidene)-2H-pyrrol-5-yl]-4-pyridin-3-yl-1,8-dihydrocyclohepta[b]pyrrole has a molecular weight of 474.65 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[(2S,3E,4E)-2-methyl-3-(2-methylpropylidene)-4-(2-pyridin-4-ylpropylidene)-2H-pyrrol-5-yl]-4-pyridin-3-yl-1,8-dihydrocyclohepta[b]pyrrole is sourced from PubChem (CID 145246948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).