5,5-dimethyl-9-[(2E)-penta-2,4-dien-2-yl]-10-[3-(4-pyridin-3-ylpyrazol-1-yl)phenoxy]benzo[b][1,8]naphthyridine

C33H29N5O — CID 134213990

IUPAC5,5-dimethyl-9-[(2E)-penta-2,4-dien-2-yl]-10-[3-(4-pyridin-3-ylpyrazol-1-yl)phenoxy]benzo[b][1,8]naphthyridine
SMILESC=C/C=C(\C)c1cccc2c1N(Oc1cccc(-n3cc(-c4cccnc4)cn3)c1)c1ncccc1C2(C)C
InChIInChI=1S/C33H29N5O/c1-5-10-23(2)28-14-7-15-29-31(28)38(32-30(33(29,3)4)16-9-18-35-32)39-27-13-6-12-26(19-27)37-22-25(21-36-37)24-11-8-17-34-20-24/h5-22H,1H2,2-4H3/b23-10+
InChIKeyORITVPSVSAVPKY-AUEPDCJTSA-N
MW511.63 g/mol
LogP7.69
Rot. Bonds6

About 5,5-dimethyl-9-[(2E)-penta-2,4-dien-2-yl]-10-[3-(4-pyridin-3-ylpyrazol-1-yl)phenoxy]benzo[b][1,8]naphthyridine

5,5-dimethyl-9-[(2E)-penta-2,4-dien-2-yl]-10-[3-(4-pyridin-3-ylpyrazol-1-yl)phenoxy]benzo[b][1,8]naphthyridine (PubChem CID 134213990) has the molecular formula C33H29N5O and a molecular weight of 511.63 g/mol. Its IUPAC name is 5,5-dimethyl-9-[(2E)-penta-2,4-dien-2-yl]-10-[3-(4-pyridin-3-ylpyrazol-1-yl)phenoxy]benzo[b][1,8]naphthyridine.

Molecular Properties

Compound Name5,5-dimethyl-9-[(2E)-penta-2,4-dien-2-yl]-10-[3-(4-pyridin-3-ylpyrazol-1-yl)phenoxy]benzo[b][1,8]naphthyridine
PubChem CID134213990
Molecular FormulaC33H29N5O
Molecular Weight511.63 g/mol
Exact Mass511.24
IUPAC Name5,5-dimethyl-9-[(2E)-penta-2,4-dien-2-yl]-10-[3-(4-pyridin-3-ylpyrazol-1-yl)phenoxy]benzo[b][1,8]naphthyridine
SMILESC=C/C=C(\C)c1cccc2c1N(Oc1cccc(-n3cc(-c4cccnc4)cn3)c1)c1ncccc1C2(C)C
InChIInChI=1S/C33H29N5O/c1-5-10-23(2)28-14-7-15-29-31(28)38(32-30(33(29,3)4)16-9-18-35-32)39-27-13-6-12-26(19-27)37-22-25(21-36-37)24-11-8-17-34-20-24/h5-22H,1H2,2-4H3/b23-10+
InChIKeyORITVPSVSAVPKY-AUEPDCJTSA-N
XLogP7.69
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]pyrazol-4-yl]pyridine
CID 153492626
N-(3-bromophenyl)-2-(4-pyridin-3-ylpyrazol-1-yl)pyridine-3-carboxamide
CID 71694640
4-bromo-1-(3-methoxyphenyl)pyrazole;methane;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-4-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 160652186
10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine
CID 118553245
3-(9,9,10,10-tetramethyl-3,6,7-tripyridin-3-ylanthracen-2-yl)pyridine
CID 59649089
2-[3-[3-[4-(4-phenylphenyl)pyrazol-1-yl]phenoxy]phenoxy]pyridine;platinum
CID 158881190
2-[1-(3-pyridin-2-ylphenyl)pyrazol-4-yl]pyridine
CID 11150679
4-(4-bromophenyl)-1-(3-methoxyphenyl)pyrazole
CID 114798689
2-chloro-7-(1-pyridin-3-ylpyrazol-4-yl)-1,5-naphthyridine
CID 90288406
N-[[4-(4-phenylpyrazol-1-yl)-2-pyridinyl]methyl]ethanamine
CID 62770117
3-(4-pyrazin-2-ylpyrazol-1-yl)benzonitrile;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile
CID 159320432
3-(1-methylpyrazol-4-yl)pyridine;dihydrochloride
CID 119106449

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-9-[(2E)-penta-2,4-dien-2-yl]-10-[3-(4-pyridin-3-ylpyrazol-1-yl)phenoxy]benzo[b][1,8]naphthyridine?
The IUPAC name of 5,5-dimethyl-9-[(2E)-penta-2,4-dien-2-yl]-10-[3-(4-pyridin-3-ylpyrazol-1-yl)phenoxy]benzo[b][1,8]naphthyridine (CID 134213990) is 5,5-dimethyl-9-[(2E)-penta-2,4-dien-2-yl]-10-[3-(4-pyridin-3-ylpyrazol-1-yl)phenoxy]benzo[b][1,8]naphthyridine.
What is the SMILES notation for 5,5-dimethyl-9-[(2E)-penta-2,4-dien-2-yl]-10-[3-(4-pyridin-3-ylpyrazol-1-yl)phenoxy]benzo[b][1,8]naphthyridine?
The canonical SMILES for 5,5-dimethyl-9-[(2E)-penta-2,4-dien-2-yl]-10-[3-(4-pyridin-3-ylpyrazol-1-yl)phenoxy]benzo[b][1,8]naphthyridine is C=C/C=C(\C)c1cccc2c1N(Oc1cccc(-n3cc(-c4cccnc4)cn3)c1)c1ncccc1C2(C)C.
What is the InChIKey of 5,5-dimethyl-9-[(2E)-penta-2,4-dien-2-yl]-10-[3-(4-pyridin-3-ylpyrazol-1-yl)phenoxy]benzo[b][1,8]naphthyridine?
The InChIKey is ORITVPSVSAVPKY-AUEPDCJTSA-N. The full InChI is InChI=1S/C33H29N5O/c1-5-10-23(2)28-14-7-15-29-31(28)38(32-30(33(29,3)4)16-9-18-35-32)39-27-13-6-12-26(19-27)37-22-25(21-36-37)24-11-8-17-34-20-24/h5-22H,1H2,2-4H3/b23-10+.
What are the key properties of 5,5-dimethyl-9-[(2E)-penta-2,4-dien-2-yl]-10-[3-(4-pyridin-3-ylpyrazol-1-yl)phenoxy]benzo[b][1,8]naphthyridine?
5,5-dimethyl-9-[(2E)-penta-2,4-dien-2-yl]-10-[3-(4-pyridin-3-ylpyrazol-1-yl)phenoxy]benzo[b][1,8]naphthyridine has a molecular weight of 511.63 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-9-[(2E)-penta-2,4-dien-2-yl]-10-[3-(4-pyridin-3-ylpyrazol-1-yl)phenoxy]benzo[b][1,8]naphthyridine is sourced from PubChem (CID 134213990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).