7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-[6-[5-(oxetan-3-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-3-pyridinyl]-4H-pyrano[4,3-c]pyrazole

C26H31N5O2 — CID 178156977

IUPAC7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-[6-[5-(oxetan-3-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-3-pyridinyl]-4H-pyrano[4,3-c]pyrazole
SMILESC=C/C=C\C1=C(C)OCc2cn(-c3ccc(N4CCC5CN(C6COC6)CCC54)nc3)nc21
InChIInChI=1S/C26H31N5O2/c1-3-4-5-23-18(2)33-15-20-14-31(28-26(20)23)21-6-7-25(27-12-21)30-11-8-19-13-29(10-9-24(19)30)22-16-32-17-22/h3-7,12,14,19,22,24H,1,8-11,13,15-17H2,2H3/b5-4-
InChIKeyZSFZZWXVUGSOLI-PLNGDYQASA-N
MW445.57 g/mol
LogP3.57
Rot. Bonds5

About 7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-[6-[5-(oxetan-3-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-3-pyridinyl]-4H-pyrano[4,3-c]pyrazole

7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-[6-[5-(oxetan-3-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-3-pyridinyl]-4H-pyrano[4,3-c]pyrazole (PubChem CID 178156977) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-[6-[5-(oxetan-3-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-3-pyridinyl]-4H-pyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-[6-[5-(oxetan-3-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-3-pyridinyl]-4H-pyrano[4,3-c]pyrazole
PubChem CID178156977
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-[6-[5-(oxetan-3-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-3-pyridinyl]-4H-pyrano[4,3-c]pyrazole
SMILESC=C/C=C\C1=C(C)OCc2cn(-c3ccc(N4CCC5CN(C6COC6)CCC54)nc3)nc21
InChIInChI=1S/C26H31N5O2/c1-3-4-5-23-18(2)33-15-20-14-31(28-26(20)23)21-6-7-25(27-12-21)30-11-8-19-13-29(10-9-24(19)30)22-16-32-17-22/h3-7,12,14,19,22,24H,1,8-11,13,15-17H2,2H3/b5-4-
InChIKeyZSFZZWXVUGSOLI-PLNGDYQASA-N
XLogP3.57
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-[6-[5-(oxetan-3-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-3-pyridinyl]-4H-pyrano[4,3-c]pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrano[4,3-c]pyrazole
CID 178157160
8-[(1Z)-buta-1,3-dienyl]-2-[6-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-cyclohepta[c]pyrazole
CID 178157037
2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-7-ethenyl-4H-pyrano[4,3-c]pyrazol-6-amine;fluorocyclobutane
CID 178157079
1-[5-[7-ethenyl-6-(methylideneamino)-4H-pyrano[4,3-c]pyrazol-2-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine
CID 178157251
(7Z)-2-[6-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-7-ethylidene-N-methyl-4H-pyrano[4,3-c]pyrazol-6-imine;ethane;1-[5-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)-2-pyridinyl]piperidin-4-ol
CID 178157210
CID 178156942
CID 178156942
3-methyl-1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-amine
CID 118365613
ethane;5-methyl-1-(5-propan-2-yloxy-2-pyridinyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 176695712
6-[1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile
CID 154830528
2-methyl-5-(oxetan-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 178157120
(3R,4S)-3-methyl-4-(4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine
CID 162748013
(E)-3-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 82750549

Frequently Asked Questions

What is the IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-[6-[5-(oxetan-3-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-3-pyridinyl]-4H-pyrano[4,3-c]pyrazole?
The IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-[6-[5-(oxetan-3-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-3-pyridinyl]-4H-pyrano[4,3-c]pyrazole (CID 178156977) is 7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-[6-[5-(oxetan-3-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-3-pyridinyl]-4H-pyrano[4,3-c]pyrazole.
What is the SMILES notation for 7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-[6-[5-(oxetan-3-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-3-pyridinyl]-4H-pyrano[4,3-c]pyrazole?
The canonical SMILES for 7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-[6-[5-(oxetan-3-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-3-pyridinyl]-4H-pyrano[4,3-c]pyrazole is C=C/C=C\C1=C(C)OCc2cn(-c3ccc(N4CCC5CN(C6COC6)CCC54)nc3)nc21.
What is the InChIKey of 7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-[6-[5-(oxetan-3-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-3-pyridinyl]-4H-pyrano[4,3-c]pyrazole?
The InChIKey is ZSFZZWXVUGSOLI-PLNGDYQASA-N. The full InChI is InChI=1S/C26H31N5O2/c1-3-4-5-23-18(2)33-15-20-14-31(28-26(20)23)21-6-7-25(27-12-21)30-11-8-19-13-29(10-9-24(19)30)22-16-32-17-22/h3-7,12,14,19,22,24H,1,8-11,13,15-17H2,2H3/b5-4-.
What are the key properties of 7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-[6-[5-(oxetan-3-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-3-pyridinyl]-4H-pyrano[4,3-c]pyrazole?
7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-[6-[5-(oxetan-3-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-3-pyridinyl]-4H-pyrano[4,3-c]pyrazole has a molecular weight of 445.57 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-[6-[5-(oxetan-3-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-3-pyridinyl]-4H-pyrano[4,3-c]pyrazole is sourced from PubChem (CID 178156977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).