(1S,13S)-2-benzoyl-6-[(4-chloro-1-methylindazol-3-yl)methyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one;dihydrochloride

C28H37Cl3N6O2 — CID 154917045

IUPAC(1S,13S)-2-benzoyl-6-[(4-chloro-1-methylindazol-3-yl)methyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one;dihydrochloride
SMILESCl.Cl.Cn1nc(CN2CCCCNC(=O)[C@@H]3C[C@@H](CN3)N(C(=O)c3ccccc3)CCC2)c2c(Cl)cccc21
InChIInChI=1S/C28H35ClN6O2.2ClH/c1-33-25-12-7-11-22(29)26(25)24(32-33)19-34-14-6-5-13-30-27(36)23-17-21(18-31-23)35(16-8-15-34)28(37)20-9-3-2-4-10-20;;/h2-4,7,9-12,21,23,31H,5-6,8,13-19H2,1H3,(H,30,36);2*1H/t21-,23-;;/m0../s1
InChIKeyDYSCUYLBCNXHBE-CPTHQKRGSA-N
MW596.00 g/mol
LogP4.05
Rot. Bonds3

About (1S,13S)-2-benzoyl-6-[(4-chloro-1-methylindazol-3-yl)methyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one;dihydrochloride

(1S,13S)-2-benzoyl-6-[(4-chloro-1-methylindazol-3-yl)methyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one;dihydrochloride (PubChem CID 154917045) has the molecular formula C28H37Cl3N6O2 and a molecular weight of 596.00 g/mol. Its IUPAC name is (1S,13S)-2-benzoyl-6-[(4-chloro-1-methylindazol-3-yl)methyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one;dihydrochloride.

Molecular Properties

Compound Name(1S,13S)-2-benzoyl-6-[(4-chloro-1-methylindazol-3-yl)methyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one;dihydrochloride
PubChem CID154917045
Molecular FormulaC28H37Cl3N6O2
Molecular Weight596.00 g/mol
Exact Mass594.20
IUPAC Name(1S,13S)-2-benzoyl-6-[(4-chloro-1-methylindazol-3-yl)methyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one;dihydrochloride
SMILESCl.Cl.Cn1nc(CN2CCCCNC(=O)[C@@H]3C[C@@H](CN3)N(C(=O)c3ccccc3)CCC2)c2c(Cl)cccc21
InChIInChI=1S/C28H35ClN6O2.2ClH/c1-33-25-12-7-11-22(29)26(25)24(32-33)19-34-14-6-5-13-30-27(36)23-17-21(18-31-23)35(16-8-15-34)28(37)20-9-3-2-4-10-20;;/h2-4,7,9-12,21,23,31H,5-6,8,13-19H2,1H3,(H,30,36);2*1H/t21-,23-;;/m0../s1
InChIKeyDYSCUYLBCNXHBE-CPTHQKRGSA-N
XLogP4.05
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.00
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,13S)-2-benzoyl-6-[(4-chloro-1-methylindazol-3-yl)methyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one;dihydrochloride with MolForge

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Related Compounds

(1S,13S)-2-benzoyl-6-(oxane-4-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
CID 135113996
(1S,13S)-2-benzoyl-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
CID 135100434
(1S,13S)-2-benzoyl-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
CID 135112152
(4S)-8-[(4-chloro-1-methylindazol-3-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97210187
4-[(3R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136762318
(3R,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163314460
(1S,13S)-2-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-14-(2-pyrazol-1-ylbenzoyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
CID 135116975
(2R,5R)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-5-phenylpyrrolidine-2-carboxamide
CID 155498138
(3S,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol
CID 77090552
4-chloro-1-methyl-3-[[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]indazole
CID 70783312
[(3aR,7aR)-2-[(4-chloro-1-methylindazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137342820
4-chloro-3-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]-1-methylindazole
CID 77085597

Frequently Asked Questions

What is the IUPAC name of (1S,13S)-2-benzoyl-6-[(4-chloro-1-methylindazol-3-yl)methyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one;dihydrochloride?
The IUPAC name of (1S,13S)-2-benzoyl-6-[(4-chloro-1-methylindazol-3-yl)methyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one;dihydrochloride (CID 154917045) is (1S,13S)-2-benzoyl-6-[(4-chloro-1-methylindazol-3-yl)methyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one;dihydrochloride.
What is the SMILES notation for (1S,13S)-2-benzoyl-6-[(4-chloro-1-methylindazol-3-yl)methyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one;dihydrochloride?
The canonical SMILES for (1S,13S)-2-benzoyl-6-[(4-chloro-1-methylindazol-3-yl)methyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one;dihydrochloride is Cl.Cl.Cn1nc(CN2CCCCNC(=O)[C@@H]3C[C@@H](CN3)N(C(=O)c3ccccc3)CCC2)c2c(Cl)cccc21.
What is the InChIKey of (1S,13S)-2-benzoyl-6-[(4-chloro-1-methylindazol-3-yl)methyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one;dihydrochloride?
The InChIKey is DYSCUYLBCNXHBE-CPTHQKRGSA-N. The full InChI is InChI=1S/C28H35ClN6O2.2ClH/c1-33-25-12-7-11-22(29)26(25)24(32-33)19-34-14-6-5-13-30-27(36)23-17-21(18-31-23)35(16-8-15-34)28(37)20-9-3-2-4-10-20;;/h2-4,7,9-12,21,23,31H,5-6,8,13-19H2,1H3,(H,30,36);2*1H/t21-,23-;;/m0../s1.
What are the key properties of (1S,13S)-2-benzoyl-6-[(4-chloro-1-methylindazol-3-yl)methyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one;dihydrochloride?
(1S,13S)-2-benzoyl-6-[(4-chloro-1-methylindazol-3-yl)methyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one;dihydrochloride has a molecular weight of 596.00 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13S)-2-benzoyl-6-[(4-chloro-1-methylindazol-3-yl)methyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one;dihydrochloride is sourced from PubChem (CID 154917045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).