1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone

C25H31N3O4 — CID 54665988

IUPAC1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone
SMILESCOc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)CN2CCOCC2)[C@H](CO)N3)c1
InChIInChI=1S/C25H31N3O4/c1-31-19-4-2-3-17(13-19)18-5-6-22-21(14-18)25-20(23(16-29)26-22)7-8-28(25)24(30)15-27-9-11-32-12-10-27/h2-6,13-14,20,23,25-26,29H,7-12,15-16H2,1H3/t20-,23+,25-/m1/s1
InChIKeyFJZODPLOALIAFD-JHMXWDHMSA-N
MW437.54 g/mol
LogP2.37
Rot. Bonds5

About 1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone

1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone (PubChem CID 54665988) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone
PubChem CID54665988
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone
SMILESCOc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)CN2CCOCC2)[C@H](CO)N3)c1
InChIInChI=1S/C25H31N3O4/c1-31-19-4-2-3-17(13-19)18-5-6-22-21(14-18)25-20(23(16-29)26-22)7-8-28(25)24(30)15-27-9-11-32-12-10-27/h2-6,13-14,20,23,25-26,29H,7-12,15-16H2,1H3/t20-,23+,25-/m1/s1
InChIKeyFJZODPLOALIAFD-JHMXWDHMSA-N
XLogP2.37
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone (CID 54665988) is 1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone is COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)CN2CCOCC2)[C@H](CO)N3)c1.
What is the InChIKey of 1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone?
The InChIKey is FJZODPLOALIAFD-JHMXWDHMSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-31-19-4-2-3-17(13-19)18-5-6-22-21(14-18)25-20(23(16-29)26-22)7-8-28(25)24(30)15-27-9-11-32-12-10-27/h2-6,13-14,20,23,25-26,29H,7-12,15-16H2,1H3/t20-,23+,25-/m1/s1.
What are the key properties of 1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone?
1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone has a molecular weight of 437.54 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 54665988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).