1-[2-(2-cyclopentylbutanoylamino)propanoyl]diazinane-3-carboxylic acid;7-[(E)-3,3-dimethylpent-1-enyl]-N-methylquinolin-2-amine

C34H51N5O4 — CID 170591171

IUPAC1-[2-(2-cyclopentylbutanoylamino)propanoyl]diazinane-3-carboxylic acid;7-[(E)-3,3-dimethylpent-1-enyl]-N-methylquinolin-2-amine
SMILESCCC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C1CCCC1.CCC(C)(C)/C=C/c1ccc2ccc(NC)nc2c1
InChIInChI=1S/C17H29N3O4.C17H22N2/c1-3-13(12-7-4-5-8-12)15(21)18-11(2)16(22)20-10-6-9-14(19-20)17(23)24;1-5-17(2,3)11-10-13-6-7-14-8-9-16(18-4)19-15(14)12-13/h11-14,19H,3-10H2,1-2H3,(H,18,21)(H,23,24);6-12H,5H2,1-4H3,(H,18,19)/b;11-10+
InChIKeyCXXQCKMLDMOCCD-AZQMUMGESA-N
MW593.81 g/mol
LogP6.01
Rot. Bonds10

About 1-[2-(2-cyclopentylbutanoylamino)propanoyl]diazinane-3-carboxylic acid;7-[(E)-3,3-dimethylpent-1-enyl]-N-methylquinolin-2-amine

1-[2-(2-cyclopentylbutanoylamino)propanoyl]diazinane-3-carboxylic acid;7-[(E)-3,3-dimethylpent-1-enyl]-N-methylquinolin-2-amine (PubChem CID 170591171) has the molecular formula C34H51N5O4 and a molecular weight of 593.81 g/mol. Its IUPAC name is 1-[2-(2-cyclopentylbutanoylamino)propanoyl]diazinane-3-carboxylic acid;7-[(E)-3,3-dimethylpent-1-enyl]-N-methylquinolin-2-amine.

Molecular Properties

Compound Name1-[2-(2-cyclopentylbutanoylamino)propanoyl]diazinane-3-carboxylic acid;7-[(E)-3,3-dimethylpent-1-enyl]-N-methylquinolin-2-amine
PubChem CID170591171
Molecular FormulaC34H51N5O4
Molecular Weight593.81 g/mol
Exact Mass593.39
IUPAC Name1-[2-(2-cyclopentylbutanoylamino)propanoyl]diazinane-3-carboxylic acid;7-[(E)-3,3-dimethylpent-1-enyl]-N-methylquinolin-2-amine
SMILESCCC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C1CCCC1.CCC(C)(C)/C=C/c1ccc2ccc(NC)nc2c1
InChIInChI=1S/C17H29N3O4.C17H22N2/c1-3-13(12-7-4-5-8-12)15(21)18-11(2)16(22)20-10-6-9-14(19-20)17(23)24;1-5-17(2,3)11-10-13-6-7-14-8-9-16(18-4)19-15(14)12-13/h11-14,19H,3-10H2,1-2H3,(H,18,21)(H,23,24);6-12H,5H2,1-4H3,(H,18,19)/b;11-10+
InChIKeyCXXQCKMLDMOCCD-AZQMUMGESA-N
XLogP6.01
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.81
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyclopentylbutanoylamino)propanoyl]diazinane-3-carboxylic acid;7-[(E)-3,3-dimethylpent-1-enyl]-N-methylquinolin-2-amine?
The IUPAC name of 1-[2-(2-cyclopentylbutanoylamino)propanoyl]diazinane-3-carboxylic acid;7-[(E)-3,3-dimethylpent-1-enyl]-N-methylquinolin-2-amine (CID 170591171) is 1-[2-(2-cyclopentylbutanoylamino)propanoyl]diazinane-3-carboxylic acid;7-[(E)-3,3-dimethylpent-1-enyl]-N-methylquinolin-2-amine.
What is the SMILES notation for 1-[2-(2-cyclopentylbutanoylamino)propanoyl]diazinane-3-carboxylic acid;7-[(E)-3,3-dimethylpent-1-enyl]-N-methylquinolin-2-amine?
The canonical SMILES for 1-[2-(2-cyclopentylbutanoylamino)propanoyl]diazinane-3-carboxylic acid;7-[(E)-3,3-dimethylpent-1-enyl]-N-methylquinolin-2-amine is CCC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C1CCCC1.CCC(C)(C)/C=C/c1ccc2ccc(NC)nc2c1.
What is the InChIKey of 1-[2-(2-cyclopentylbutanoylamino)propanoyl]diazinane-3-carboxylic acid;7-[(E)-3,3-dimethylpent-1-enyl]-N-methylquinolin-2-amine?
The InChIKey is CXXQCKMLDMOCCD-AZQMUMGESA-N. The full InChI is InChI=1S/C17H29N3O4.C17H22N2/c1-3-13(12-7-4-5-8-12)15(21)18-11(2)16(22)20-10-6-9-14(19-20)17(23)24;1-5-17(2,3)11-10-13-6-7-14-8-9-16(18-4)19-15(14)12-13/h11-14,19H,3-10H2,1-2H3,(H,18,21)(H,23,24);6-12H,5H2,1-4H3,(H,18,19)/b;11-10+.
What are the key properties of 1-[2-(2-cyclopentylbutanoylamino)propanoyl]diazinane-3-carboxylic acid;7-[(E)-3,3-dimethylpent-1-enyl]-N-methylquinolin-2-amine?
1-[2-(2-cyclopentylbutanoylamino)propanoyl]diazinane-3-carboxylic acid;7-[(E)-3,3-dimethylpent-1-enyl]-N-methylquinolin-2-amine has a molecular weight of 593.81 g/mol, XLogP of 6.01, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyclopentylbutanoylamino)propanoyl]diazinane-3-carboxylic acid;7-[(E)-3,3-dimethylpent-1-enyl]-N-methylquinolin-2-amine is sourced from PubChem (CID 170591171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).