1-[4-(6-amino-5-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone

C52H49BrCl2N8O2 — CID 159819672

IUPAC1-[4-(6-amino-5-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
SMILESNc1cc2c(nc1Br)C(=C1CCN(C(=O)Cc3ccncc3)CC1)c1ccc(Cl)cc1CC2.Nc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1
InChIInChI=1S/C26H24BrClN4O.C26H25ClN4O/c27-26-22(29)15-19-2-1-18-14-20(28)3-4-21(18)24(25(19)31-26)17-7-11-32(12-8-17)23(33)13-16-5-9-30-10-6-16;27-21-3-4-23-19(14-21)1-2-20-15-22(28)16-30-26(20)25(23)18-7-11-31(12-8-18)24(32)13-17-5-9-29-10-6-17/h3-6,9-10,14-15H,1-2,7-8,11-13,29H2;3-6,9-10,14-16H,1-2,7-8,11-13,28H2
InChIKeyNMBMETWZYNUMIL-UHFFFAOYSA-N
MW968.83 g/mol
LogP9.72
Rot. Bonds4

About 1-[4-(6-amino-5-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone

1-[4-(6-amino-5-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone (PubChem CID 159819672) has the molecular formula C52H49BrCl2N8O2 and a molecular weight of 968.83 g/mol. Its IUPAC name is 1-[4-(6-amino-5-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[4-(6-amino-5-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
PubChem CID159819672
Molecular FormulaC52H49BrCl2N8O2
Molecular Weight968.83 g/mol
Exact Mass966.25
IUPAC Name1-[4-(6-amino-5-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
SMILESNc1cc2c(nc1Br)C(=C1CCN(C(=O)Cc3ccncc3)CC1)c1ccc(Cl)cc1CC2.Nc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1
InChIInChI=1S/C26H24BrClN4O.C26H25ClN4O/c27-26-22(29)15-19-2-1-18-14-20(28)3-4-21(18)24(25(19)31-26)17-7-11-32(12-8-17)23(33)13-16-5-9-30-10-6-16;27-21-3-4-23-19(14-21)1-2-20-15-22(28)16-30-26(20)25(23)18-7-11-31(12-8-18)24(32)13-17-5-9-29-10-6-17/h3-6,9-10,14-15H,1-2,7-8,11-13,29H2;3-6,9-10,14-16H,1-2,7-8,11-13,28H2
InChIKeyNMBMETWZYNUMIL-UHFFFAOYSA-N
XLogP9.72
TPSA144.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.83
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[4-(6-amino-5-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-amino-5-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[4-(6-amino-5-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone (CID 159819672) is 1-[4-(6-amino-5-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[4-(6-amino-5-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[4-(6-amino-5-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone is Nc1cc2c(nc1Br)C(=C1CCN(C(=O)Cc3ccncc3)CC1)c1ccc(Cl)cc1CC2.Nc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1.
What is the InChIKey of 1-[4-(6-amino-5-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?
The InChIKey is NMBMETWZYNUMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrClN4O.C26H25ClN4O/c27-26-22(29)15-19-2-1-18-14-20(28)3-4-21(18)24(25(19)31-26)17-7-11-32(12-8-17)23(33)13-16-5-9-30-10-6-16;27-21-3-4-23-19(14-21)1-2-20-15-22(28)16-30-26(20)25(23)18-7-11-31(12-8-18)24(32)13-17-5-9-29-10-6-17/h3-6,9-10,14-15H,1-2,7-8,11-13,29H2;3-6,9-10,14-16H,1-2,7-8,11-13,28H2.
What are the key properties of 1-[4-(6-amino-5-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone?
1-[4-(6-amino-5-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 968.83 g/mol, XLogP of 9.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-amino-5-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone;1-[4-(6-amino-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 159819672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).