1-[4-[(3aR,4R,9bR)-4-ethyl-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]but-3-en-2-one

C29H31N3O — CID 158199358

IUPAC1-[4-[(3aR,4R,9bR)-4-ethyl-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2ccncc2)[C@@H](CC)N3)cc1
InChIInChI=1S/C29H31N3O/c1-3-24(33)17-20-5-7-22(8-6-20)23-9-10-28-26(18-23)29-25(27(4-2)31-28)13-16-32(29)19-21-11-14-30-15-12-21/h3,5-12,14-15,18,25,27,29,31H,1,4,13,16-17,19H2,2H3/t25-,27-,29-/m1/s1
InChIKeyZDRJVCGAFSXPCV-ONDZYYNLSA-N
MW437.59 g/mol
LogP5.81
Rot. Bonds7

About 1-[4-[(3aR,4R,9bR)-4-ethyl-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]but-3-en-2-one

1-[4-[(3aR,4R,9bR)-4-ethyl-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]but-3-en-2-one (PubChem CID 158199358) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is 1-[4-[(3aR,4R,9bR)-4-ethyl-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[4-[(3aR,4R,9bR)-4-ethyl-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]but-3-en-2-one
PubChem CID158199358
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name1-[4-[(3aR,4R,9bR)-4-ethyl-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2ccncc2)[C@@H](CC)N3)cc1
InChIInChI=1S/C29H31N3O/c1-3-24(33)17-20-5-7-22(8-6-20)23-9-10-28-26(18-23)29-25(27(4-2)31-28)13-16-32(29)19-21-11-14-30-15-12-21/h3,5-12,14-15,18,25,27,29,31H,1,4,13,16-17,19H2,2H3/t25-,27-,29-/m1/s1
InChIKeyZDRJVCGAFSXPCV-ONDZYYNLSA-N
XLogP5.81
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3aR,4R,9bR)-4-ethyl-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[4-[(3aR,4R,9bR)-4-ethyl-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]but-3-en-2-one (CID 158199358) is 1-[4-[(3aR,4R,9bR)-4-ethyl-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[4-[(3aR,4R,9bR)-4-ethyl-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[4-[(3aR,4R,9bR)-4-ethyl-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2ccncc2)[C@@H](CC)N3)cc1.
What is the InChIKey of 1-[4-[(3aR,4R,9bR)-4-ethyl-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]but-3-en-2-one?
The InChIKey is ZDRJVCGAFSXPCV-ONDZYYNLSA-N. The full InChI is InChI=1S/C29H31N3O/c1-3-24(33)17-20-5-7-22(8-6-20)23-9-10-28-26(18-23)29-25(27(4-2)31-28)13-16-32(29)19-21-11-14-30-15-12-21/h3,5-12,14-15,18,25,27,29,31H,1,4,13,16-17,19H2,2H3/t25-,27-,29-/m1/s1.
What are the key properties of 1-[4-[(3aR,4R,9bR)-4-ethyl-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]but-3-en-2-one?
1-[4-[(3aR,4R,9bR)-4-ethyl-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]but-3-en-2-one has a molecular weight of 437.59 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3aR,4R,9bR)-4-ethyl-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158199358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).