[1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4,4-dimethyl-2-oxopentan-3-yl]carbamic acid

C27H32Br2ClN3O3 — CID 70281281

IUPAC[1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4,4-dimethyl-2-oxopentan-3-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C(=O)CN1CCC(C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIInChI=1S/C27H32Br2ClN3O3/c1-27(2,3)25(32-26(35)36)21(34)14-33-8-6-15(7-9-33)23-22-16(11-19(30)12-20(22)29)4-5-17-10-18(28)13-31-24(17)23/h10-13,15,23,25,32H,4-9,14H2,1-3H3,(H,35,36)
InChIKeySFIXVLJKYAZMKL-UHFFFAOYSA-N
MW641.83 g/mol
LogP6.45
Rot. Bonds5

About [1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4,4-dimethyl-2-oxopentan-3-yl]carbamic acid

[1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4,4-dimethyl-2-oxopentan-3-yl]carbamic acid (PubChem CID 70281281) has the molecular formula C27H32Br2ClN3O3 and a molecular weight of 641.83 g/mol. Its IUPAC name is [1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4,4-dimethyl-2-oxopentan-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4,4-dimethyl-2-oxopentan-3-yl]carbamic acid
PubChem CID70281281
Molecular FormulaC27H32Br2ClN3O3
Molecular Weight641.83 g/mol
Exact Mass639.05
IUPAC Name[1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4,4-dimethyl-2-oxopentan-3-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C(=O)CN1CCC(C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIInChI=1S/C27H32Br2ClN3O3/c1-27(2,3)25(32-26(35)36)21(34)14-33-8-6-15(7-9-33)23-22-16(11-19(30)12-20(22)29)4-5-17-10-18(28)13-31-24(17)23/h10-13,15,23,25,32H,4-9,14H2,1-3H3,(H,35,36)
InChIKeySFIXVLJKYAZMKL-UHFFFAOYSA-N
XLogP6.45
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.83
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4,4-dimethyl-2-oxopentan-3-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 10792548
1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]propan-1-one
CID 59157843
1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[1-(2-hydroxybutyl)piperidin-4-yl]ethanone
CID 54569039
N-[4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carbonyl]cyclohexyl]acetamide
CID 59951859
[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 10303372
[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dihydroxycyclohexyl)methanone
CID 10304401
1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;6,15-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 161062703
[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dimethoxycyclohexyl)methanone
CID 10122193
1-[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]propane-1,2-dione
CID 10189954
sodium 5-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-5-oxopentanoate
CID 59965576
1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1-dimethylphosphorylpiperidin-4-yl)ethanone
CID 15870127
1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-[1-[2-(4,5-dimethylimidazol-1-yl)acetyl]piperidin-4-yl]ethanone
CID 59890305

Frequently Asked Questions

What is the IUPAC name of [1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4,4-dimethyl-2-oxopentan-3-yl]carbamic acid?
The IUPAC name of [1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4,4-dimethyl-2-oxopentan-3-yl]carbamic acid (CID 70281281) is [1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4,4-dimethyl-2-oxopentan-3-yl]carbamic acid.
What is the SMILES notation for [1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4,4-dimethyl-2-oxopentan-3-yl]carbamic acid?
The canonical SMILES for [1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4,4-dimethyl-2-oxopentan-3-yl]carbamic acid is CC(C)(C)C(NC(=O)O)C(=O)CN1CCC(C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.
What is the InChIKey of [1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4,4-dimethyl-2-oxopentan-3-yl]carbamic acid?
The InChIKey is SFIXVLJKYAZMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Br2ClN3O3/c1-27(2,3)25(32-26(35)36)21(34)14-33-8-6-15(7-9-33)23-22-16(11-19(30)12-20(22)29)4-5-17-10-18(28)13-31-24(17)23/h10-13,15,23,25,32H,4-9,14H2,1-3H3,(H,35,36).
What are the key properties of [1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4,4-dimethyl-2-oxopentan-3-yl]carbamic acid?
[1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4,4-dimethyl-2-oxopentan-3-yl]carbamic acid has a molecular weight of 641.83 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4,4-dimethyl-2-oxopentan-3-yl]carbamic acid is sourced from PubChem (CID 70281281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).