carbon dioxide;7-chloro-N-[[6-(2,2-dimethylpropylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid

C26H36ClN3O6S — CID 159606834

IUPACcarbon dioxide;7-chloro-N-[[6-(2,2-dimethylpropylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid
SMILESCC(C)(C)CS(=O)(=O)Cc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cn1.CCC(=O)O.O=C=O
InChIInChI=1S/C22H30ClN3O2S.C3H6O2.CO2/c1-22(2,3)15-29(27,28)14-18-6-4-16(12-25-18)13-26-21-19-9-11-24-10-8-17(19)5-7-20(21)23;1-2-3(4)5;2-1-3/h4-7,12,24,26H,8-11,13-15H2,1-3H3;2H2,1H3,(H,4,5);
InChIKeyMMEKOUGROPNBKN-UHFFFAOYSA-N
MW554.11 g/mol
LogP3.89
Rot. Bonds7

About carbon dioxide;7-chloro-N-[[6-(2,2-dimethylpropylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid

carbon dioxide;7-chloro-N-[[6-(2,2-dimethylpropylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid (PubChem CID 159606834) has the molecular formula C26H36ClN3O6S and a molecular weight of 554.11 g/mol. Its IUPAC name is carbon dioxide;7-chloro-N-[[6-(2,2-dimethylpropylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid.

Molecular Properties

Compound Namecarbon dioxide;7-chloro-N-[[6-(2,2-dimethylpropylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid
PubChem CID159606834
Molecular FormulaC26H36ClN3O6S
Molecular Weight554.11 g/mol
Exact Mass553.20
IUPAC Namecarbon dioxide;7-chloro-N-[[6-(2,2-dimethylpropylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid
SMILESCC(C)(C)CS(=O)(=O)Cc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cn1.CCC(=O)O.O=C=O
InChIInChI=1S/C22H30ClN3O2S.C3H6O2.CO2/c1-22(2,3)15-29(27,28)14-18-6-4-16(12-25-18)13-26-21-19-9-11-24-10-8-17(19)5-7-20(21)23;1-2-3(4)5;2-1-3/h4-7,12,24,26H,8-11,13-15H2,1-3H3;2H2,1H3,(H,4,5);
InChIKeyMMEKOUGROPNBKN-UHFFFAOYSA-N
XLogP3.89
TPSA142.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.11
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;7-chloro-N-[[6-(2,2-dimethylpropylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid?
The IUPAC name of carbon dioxide;7-chloro-N-[[6-(2,2-dimethylpropylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid (CID 159606834) is carbon dioxide;7-chloro-N-[[6-(2,2-dimethylpropylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid.
What is the SMILES notation for carbon dioxide;7-chloro-N-[[6-(2,2-dimethylpropylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid?
The canonical SMILES for carbon dioxide;7-chloro-N-[[6-(2,2-dimethylpropylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid is CC(C)(C)CS(=O)(=O)Cc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cn1.CCC(=O)O.O=C=O.
What is the InChIKey of carbon dioxide;7-chloro-N-[[6-(2,2-dimethylpropylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid?
The InChIKey is MMEKOUGROPNBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O2S.C3H6O2.CO2/c1-22(2,3)15-29(27,28)14-18-6-4-16(12-25-18)13-26-21-19-9-11-24-10-8-17(19)5-7-20(21)23;1-2-3(4)5;2-1-3/h4-7,12,24,26H,8-11,13-15H2,1-3H3;2H2,1H3,(H,4,5);.
What are the key properties of carbon dioxide;7-chloro-N-[[6-(2,2-dimethylpropylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid?
carbon dioxide;7-chloro-N-[[6-(2,2-dimethylpropylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid has a molecular weight of 554.11 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;7-chloro-N-[[6-(2,2-dimethylpropylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;propanoic acid is sourced from PubChem (CID 159606834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).