(3Z)-7-(4-methoxycyclohepta-2,4-dien-1-yl)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carbaldehyde

C22H28N2O2 — CID 143312452

IUPAC(3Z)-7-(4-methoxycyclohepta-2,4-dien-1-yl)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carbaldehyde
SMILESC=c1[nH]c2c(/c1=C/C(C)=C\C)CCN(C=O)C2C1C=CC(OC)=CCC1
InChIInChI=1S/C22H28N2O2/c1-5-15(2)13-20-16(3)23-21-19(20)11-12-24(14-25)22(21)17-7-6-8-18(26-4)10-9-17/h5,8-10,13-14,17,22-23H,3,6-7,11-12H2,1-2,4H3/b15-5-,20-13+
InChIKeyMWCFJQWQLCWYAR-DQQRAREOSA-N
MW352.48 g/mol
LogP2.72
Rot. Bonds4

About (3Z)-7-(4-methoxycyclohepta-2,4-dien-1-yl)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carbaldehyde

(3Z)-7-(4-methoxycyclohepta-2,4-dien-1-yl)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carbaldehyde (PubChem CID 143312452) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (3Z)-7-(4-methoxycyclohepta-2,4-dien-1-yl)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carbaldehyde.

Molecular Properties

Compound Name(3Z)-7-(4-methoxycyclohepta-2,4-dien-1-yl)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carbaldehyde
PubChem CID143312452
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(3Z)-7-(4-methoxycyclohepta-2,4-dien-1-yl)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carbaldehyde
SMILESC=c1[nH]c2c(/c1=C/C(C)=C\C)CCN(C=O)C2C1C=CC(OC)=CCC1
InChIInChI=1S/C22H28N2O2/c1-5-15(2)13-20-16(3)23-21-19(20)11-12-24(14-25)22(21)17-7-6-8-18(26-4)10-9-17/h5,8-10,13-14,17,22-23H,3,6-7,11-12H2,1-2,4H3/b15-5-,20-13+
InChIKeyMWCFJQWQLCWYAR-DQQRAREOSA-N
XLogP2.72
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-7-(4-methoxycyclohepta-2,4-dien-1-yl)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carbaldehyde?
The IUPAC name of (3Z)-7-(4-methoxycyclohepta-2,4-dien-1-yl)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carbaldehyde (CID 143312452) is (3Z)-7-(4-methoxycyclohepta-2,4-dien-1-yl)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carbaldehyde.
What is the SMILES notation for (3Z)-7-(4-methoxycyclohepta-2,4-dien-1-yl)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carbaldehyde?
The canonical SMILES for (3Z)-7-(4-methoxycyclohepta-2,4-dien-1-yl)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carbaldehyde is C=c1[nH]c2c(/c1=C/C(C)=C\C)CCN(C=O)C2C1C=CC(OC)=CCC1.
What is the InChIKey of (3Z)-7-(4-methoxycyclohepta-2,4-dien-1-yl)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carbaldehyde?
The InChIKey is MWCFJQWQLCWYAR-DQQRAREOSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-5-15(2)13-20-16(3)23-21-19(20)11-12-24(14-25)22(21)17-7-6-8-18(26-4)10-9-17/h5,8-10,13-14,17,22-23H,3,6-7,11-12H2,1-2,4H3/b15-5-,20-13+.
What are the key properties of (3Z)-7-(4-methoxycyclohepta-2,4-dien-1-yl)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carbaldehyde?
(3Z)-7-(4-methoxycyclohepta-2,4-dien-1-yl)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carbaldehyde has a molecular weight of 352.48 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7-(4-methoxycyclohepta-2,4-dien-1-yl)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carbaldehyde is sourced from PubChem (CID 143312452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).