(7S)-1'-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)acetyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one

C35H43N3O4 — CID 133067988

IUPAC(7S)-1'-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)acetyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
SMILESO=C(Cn1c2c(c3ccccc31)CCC2)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1
InChIInChI=1S/C35H43N3O4/c39-33(23-38-30-13-3-1-10-27(30)28-12-7-14-31(28)38)36-20-17-35(18-21-36)16-5-6-22-41-24-26-9-8-19-37(26)34(40)29-11-2-4-15-32(29)42-25-35/h1-4,10-11,13,15,26H,5-9,12,14,16-25H2/t26-/m0/s1
InChIKeyBZTBQMZFKDRPKU-SANMLTNESA-N
MW569.75 g/mol
LogP5.62
Rot. Bonds2

About (7S)-1'-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)acetyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one

(7S)-1'-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)acetyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one (PubChem CID 133067988) has the molecular formula C35H43N3O4 and a molecular weight of 569.75 g/mol. Its IUPAC name is (7S)-1'-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)acetyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one.

Molecular Properties

Compound Name(7S)-1'-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)acetyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
PubChem CID133067988
Molecular FormulaC35H43N3O4
Molecular Weight569.75 g/mol
Exact Mass569.33
IUPAC Name(7S)-1'-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)acetyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
SMILESO=C(Cn1c2c(c3ccccc31)CCC2)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1
InChIInChI=1S/C35H43N3O4/c39-33(23-38-30-13-3-1-10-27(30)28-12-7-14-31(28)38)36-20-17-35(18-21-36)16-5-6-22-41-24-26-9-8-19-37(26)34(40)29-11-2-4-15-32(29)42-25-35/h1-4,10-11,13,15,26H,5-9,12,14,16-25H2/t26-/m0/s1
InChIKeyBZTBQMZFKDRPKU-SANMLTNESA-N
XLogP5.62
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.75
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (7S)-1'-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)acetyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one with MolForge

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Related Compounds

(7S)-1'-(pyrimidine-2-carbonyl)spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 110067765
N-[2-oxo-2-[(7S)-2-oxospiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-1'-yl]ethyl]methanesulfonamide
CID 133071434
(7S)-1'-[3-(3-fluorophenoxy)propanoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133071467
(7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133068135
(7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133066320
12-methyl-1'-(4,4,4-trifluorobutanoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073167
(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69061312
1'-(2-methoxyacetyl)-12-methylspiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073183
1'-(3-cyclopentylpropanoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110074960
1'-[2-(benzotriazol-2-yl)acetyl]spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 133067865
12-methyl-1'-(2-methylpropanoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073180
1'-(2-methoxyacetyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 133073150

Frequently Asked Questions

What is the IUPAC name of (7S)-1'-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)acetyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one?
The IUPAC name of (7S)-1'-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)acetyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one (CID 133067988) is (7S)-1'-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)acetyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one.
What is the SMILES notation for (7S)-1'-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)acetyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one?
The canonical SMILES for (7S)-1'-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)acetyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one is O=C(Cn1c2c(c3ccccc31)CCC2)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1.
What is the InChIKey of (7S)-1'-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)acetyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one?
The InChIKey is BZTBQMZFKDRPKU-SANMLTNESA-N. The full InChI is InChI=1S/C35H43N3O4/c39-33(23-38-30-13-3-1-10-27(30)28-12-7-14-31(28)38)36-20-17-35(18-21-36)16-5-6-22-41-24-26-9-8-19-37(26)34(40)29-11-2-4-15-32(29)42-25-35/h1-4,10-11,13,15,26H,5-9,12,14,16-25H2/t26-/m0/s1.
What are the key properties of (7S)-1'-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)acetyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one?
(7S)-1'-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)acetyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one has a molecular weight of 569.75 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1'-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)acetyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one is sourced from PubChem (CID 133067988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).