1-[4-(6-bromo-13,15-dimethoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-4-oxidopiperazin-4-ium-1-yl]-2-pyridin-4-ylethanone

C27H29BrN4O4 — CID 18432910

IUPAC1-[4-(6-bromo-13,15-dimethoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-4-oxidopiperazin-4-ium-1-yl]-2-pyridin-4-ylethanone
SMILESCOc1cc2c(c(OC)c1)C([N+]1([O-])CCN(C(=O)Cc3ccncc3)CC1)c1ncc(Br)cc1CC2
InChIInChI=1S/C27H29BrN4O4/c1-35-22-15-19-3-4-20-14-21(28)17-30-26(20)27(25(19)23(16-22)36-2)32(34)11-9-31(10-12-32)24(33)13-18-5-7-29-8-6-18/h5-8,14-17,27H,3-4,9-13H2,1-2H3
InChIKeyRPYOVOSUJHLYIK-UHFFFAOYSA-N
MW553.46 g/mol
LogP3.84
Rot. Bonds5

About 1-[4-(6-bromo-13,15-dimethoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-4-oxidopiperazin-4-ium-1-yl]-2-pyridin-4-ylethanone

1-[4-(6-bromo-13,15-dimethoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-4-oxidopiperazin-4-ium-1-yl]-2-pyridin-4-ylethanone (PubChem CID 18432910) has the molecular formula C27H29BrN4O4 and a molecular weight of 553.46 g/mol. Its IUPAC name is 1-[4-(6-bromo-13,15-dimethoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-4-oxidopiperazin-4-ium-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[4-(6-bromo-13,15-dimethoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-4-oxidopiperazin-4-ium-1-yl]-2-pyridin-4-ylethanone
PubChem CID18432910
Molecular FormulaC27H29BrN4O4
Molecular Weight553.46 g/mol
Exact Mass552.14
IUPAC Name1-[4-(6-bromo-13,15-dimethoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-4-oxidopiperazin-4-ium-1-yl]-2-pyridin-4-ylethanone
SMILESCOc1cc2c(c(OC)c1)C([N+]1([O-])CCN(C(=O)Cc3ccncc3)CC1)c1ncc(Br)cc1CC2
InChIInChI=1S/C27H29BrN4O4/c1-35-22-15-19-3-4-20-14-21(28)17-30-26(20)27(25(19)23(16-22)36-2)32(34)11-9-31(10-12-32)24(33)13-18-5-7-29-8-6-18/h5-8,14-17,27H,3-4,9-13H2,1-2H3
InChIKeyRPYOVOSUJHLYIK-UHFFFAOYSA-N
XLogP3.84
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-13,15-dimethoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-4-oxidopiperazin-4-ium-1-yl]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[4-(6-bromo-13,15-dimethoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-4-oxidopiperazin-4-ium-1-yl]-2-pyridin-4-ylethanone (CID 18432910) is 1-[4-(6-bromo-13,15-dimethoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-4-oxidopiperazin-4-ium-1-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[4-(6-bromo-13,15-dimethoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-4-oxidopiperazin-4-ium-1-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[4-(6-bromo-13,15-dimethoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-4-oxidopiperazin-4-ium-1-yl]-2-pyridin-4-ylethanone is COc1cc2c(c(OC)c1)C([N+]1([O-])CCN(C(=O)Cc3ccncc3)CC1)c1ncc(Br)cc1CC2.
What is the InChIKey of 1-[4-(6-bromo-13,15-dimethoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-4-oxidopiperazin-4-ium-1-yl]-2-pyridin-4-ylethanone?
The InChIKey is RPYOVOSUJHLYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN4O4/c1-35-22-15-19-3-4-20-14-21(28)17-30-26(20)27(25(19)23(16-22)36-2)32(34)11-9-31(10-12-32)24(33)13-18-5-7-29-8-6-18/h5-8,14-17,27H,3-4,9-13H2,1-2H3.
What are the key properties of 1-[4-(6-bromo-13,15-dimethoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-4-oxidopiperazin-4-ium-1-yl]-2-pyridin-4-ylethanone?
1-[4-(6-bromo-13,15-dimethoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-4-oxidopiperazin-4-ium-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 553.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-13,15-dimethoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-4-oxidopiperazin-4-ium-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 18432910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).