(1S,4S)-5-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C26H30BrClN6O3 — CID 67960509

IUPAC(1S,4S)-5-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)[C@]12C[C@@H](CN1C(=O)O)N(Cc1cc(Cl)cnc1Oc1ccc3c(nnn3CC3CC3)c1Br)C2
InChIInChI=1S/C26H30BrClN6O3/c1-25(2,3)26-9-18(13-33(26)24(35)36)32(14-26)12-16-8-17(28)10-29-23(16)37-20-7-6-19-22(21(20)27)30-31-34(19)11-15-4-5-15/h6-8,10,15,18H,4-5,9,11-14H2,1-3H3,(H,35,36)/t18-,26+/m0/s1
InChIKeyKSEUYZGNHBMNIY-HFJWLAOPSA-N
MW589.92 g/mol
LogP5.80
Rot. Bonds6

About (1S,4S)-5-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-5-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 67960509) has the molecular formula C26H30BrClN6O3 and a molecular weight of 589.92 g/mol. Its IUPAC name is (1S,4S)-5-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-5-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID67960509
Molecular FormulaC26H30BrClN6O3
Molecular Weight589.92 g/mol
Exact Mass588.13
IUPAC Name(1S,4S)-5-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)[C@]12C[C@@H](CN1C(=O)O)N(Cc1cc(Cl)cnc1Oc1ccc3c(nnn3CC3CC3)c1Br)C2
InChIInChI=1S/C26H30BrClN6O3/c1-25(2,3)26-9-18(13-33(26)24(35)36)32(14-26)12-16-8-17(28)10-29-23(16)37-20-7-6-19-22(21(20)27)30-31-34(19)11-15-4-5-15/h6-8,10,15,18H,4-5,9,11-14H2,1-3H3,(H,35,36)/t18-,26+/m0/s1
InChIKeyKSEUYZGNHBMNIY-HFJWLAOPSA-N
XLogP5.80
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.92
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,4S)-5-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4S)-5-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 67960509) is (1S,4S)-5-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-5-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-5-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)(C)[C@]12C[C@@H](CN1C(=O)O)N(Cc1cc(Cl)cnc1Oc1ccc3c(nnn3CC3CC3)c1Br)C2.
What is the InChIKey of (1S,4S)-5-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KSEUYZGNHBMNIY-HFJWLAOPSA-N. The full InChI is InChI=1S/C26H30BrClN6O3/c1-25(2,3)26-9-18(13-33(26)24(35)36)32(14-26)12-16-8-17(28)10-29-23(16)37-20-7-6-19-22(21(20)27)30-31-34(19)11-15-4-5-15/h6-8,10,15,18H,4-5,9,11-14H2,1-3H3,(H,35,36)/t18-,26+/m0/s1.
What are the key properties of (1S,4S)-5-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4S)-5-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 589.92 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 67960509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).