3-[7-[3-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C40H37N5O5 — CID 176912635

IUPAC3-[7-[3-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCC#Cc4cccc(-c5ccc6c(c5)[C@H]5[C@H](CCN5Cc5ccncc5)[C@@H](CO)N6)c4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C40H37N5O5/c46-24-34-30-15-18-44(22-26-13-16-41-17-14-26)38(30)31-21-28(9-10-33(31)42-34)27-6-1-4-25(20-27)5-3-19-50-36-8-2-7-29-32(36)23-45(40(29)49)35-11-12-37(47)43-39(35)48/h1-2,4,6-10,13-14,16-17,20-21,30,34-35,38,42,46H,11-12,15,18-19,22-24H2,(H,43,47,48)/t30-,34-,35?,38-/m1/s1
InChIKeyKCOSSXNEGKEUJL-QQVCJORESA-N
MW667.77 g/mol
LogP4.29
Rot. Bonds7

About 3-[7-[3-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[3-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 176912635) has the molecular formula C40H37N5O5 and a molecular weight of 667.77 g/mol. Its IUPAC name is 3-[7-[3-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[3-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID176912635
Molecular FormulaC40H37N5O5
Molecular Weight667.77 g/mol
Exact Mass667.28
IUPAC Name3-[7-[3-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCC#Cc4cccc(-c5ccc6c(c5)[C@H]5[C@H](CCN5Cc5ccncc5)[C@@H](CO)N6)c4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C40H37N5O5/c46-24-34-30-15-18-44(22-26-13-16-41-17-14-26)38(30)31-21-28(9-10-33(31)42-34)27-6-1-4-25(20-27)5-3-19-50-36-8-2-7-29-32(36)23-45(40(29)49)35-11-12-37(47)43-39(35)48/h1-2,4,6-10,13-14,16-17,20-21,30,34-35,38,42,46H,11-12,15,18-19,22-24H2,(H,43,47,48)/t30-,34-,35?,38-/m1/s1
InChIKeyKCOSSXNEGKEUJL-QQVCJORESA-N
XLogP4.29
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.77
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[7-[3-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethylamino]cyclohexyl]butanamide
CID 176912538
N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetamide
CID 176912443
3-[7-[3-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176912672
3-[3-oxo-7-[[2-(pyridin-4-ylmethyl)-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146666946
3-[3-oxo-7-[[1-(pyridin-4-ylmethyl)triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162770991
3-[7-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154605417
3-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389290
3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167940424
3-[7-(5-hydroxypentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166586
3-[3-oxo-7-[[4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67335013
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
N-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetamide
CID 176912432

Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[3-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 176912635) is 3-[7-[3-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[3-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[3-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCC#Cc4cccc(-c5ccc6c(c5)[C@H]5[C@H](CCN5Cc5ccncc5)[C@@H](CO)N6)c4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[3-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KCOSSXNEGKEUJL-QQVCJORESA-N. The full InChI is InChI=1S/C40H37N5O5/c46-24-34-30-15-18-44(22-26-13-16-41-17-14-26)38(30)31-21-28(9-10-33(31)42-34)27-6-1-4-25(20-27)5-3-19-50-36-8-2-7-29-32(36)23-45(40(29)49)35-11-12-37(47)43-39(35)48/h1-2,4,6-10,13-14,16-17,20-21,30,34-35,38,42,46H,11-12,15,18-19,22-24H2,(H,43,47,48)/t30-,34-,35?,38-/m1/s1.
What are the key properties of 3-[7-[3-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[3-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 667.77 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176912635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).