1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(4-nitroindol-1-yl)ethanone

C25H30N4O3 — CID 171152996

IUPAC1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(4-nitroindol-1-yl)ethanone
SMILESO=C(Cn1ccc2c([N+](=O)[O-])cccc21)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C25H30N4O3/c30-24(16-27-12-9-20-22(27)7-3-8-23(20)29(31)32)28-11-4-5-17-13-18-14-19(25(17)28)15-26-10-2-1-6-21(18)26/h3,7-9,12-13,18-19,21,25H,1-2,4-6,10-11,14-16H2/t18?,19?,21-,25-/m1/s1
InChIKeyQDQJBHNRFUPYAW-XUBYPOIRSA-N
MW434.54 g/mol
LogP3.97
Rot. Bonds3

About 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(4-nitroindol-1-yl)ethanone

1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(4-nitroindol-1-yl)ethanone (PubChem CID 171152996) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(4-nitroindol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(4-nitroindol-1-yl)ethanone
PubChem CID171152996
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(4-nitroindol-1-yl)ethanone
SMILESO=C(Cn1ccc2c([N+](=O)[O-])cccc21)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C25H30N4O3/c30-24(16-27-12-9-20-22(27)7-3-8-23(20)29(31)32)28-11-4-5-17-13-18-14-19(25(17)28)15-26-10-2-1-6-21(18)26/h3,7-9,12-13,18-19,21,25H,1-2,4-6,10-11,14-16H2/t18?,19?,21-,25-/m1/s1
InChIKeyQDQJBHNRFUPYAW-XUBYPOIRSA-N
XLogP3.97
TPSA71.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(4-nitroindol-1-yl)ethanone?
The IUPAC name of 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(4-nitroindol-1-yl)ethanone (CID 171152996) is 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(4-nitroindol-1-yl)ethanone.
What is the SMILES notation for 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(4-nitroindol-1-yl)ethanone?
The canonical SMILES for 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(4-nitroindol-1-yl)ethanone is O=C(Cn1ccc2c([N+](=O)[O-])cccc21)N1CCCC2=CC3CC(CN4CCCC[C@H]34)[C@@H]21.
What is the InChIKey of 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(4-nitroindol-1-yl)ethanone?
The InChIKey is QDQJBHNRFUPYAW-XUBYPOIRSA-N. The full InChI is InChI=1S/C25H30N4O3/c30-24(16-27-12-9-20-22(27)7-3-8-23(20)29(31)32)28-11-4-5-17-13-18-14-19(25(17)28)15-26-10-2-1-6-21(18)26/h3,7-9,12-13,18-19,21,25H,1-2,4-6,10-11,14-16H2/t18?,19?,21-,25-/m1/s1.
What are the key properties of 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(4-nitroindol-1-yl)ethanone?
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(4-nitroindol-1-yl)ethanone has a molecular weight of 434.54 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(4-nitroindol-1-yl)ethanone is sourced from PubChem (CID 171152996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).