(3R)-3-[[8-(cyclohexylmethoxy)-4-(2-methoxyethoxy)quinoline-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid

C30H43N3O6 — CID 154365014

IUPAC(3R)-3-[[8-(cyclohexylmethoxy)-4-(2-methoxyethoxy)quinoline-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid
SMILESCOCCOc1cc(C(=O)N(CC(C)C)[C@@H]2CCCN(C(=O)O)C2)nc2c(OCC3CCCCC3)cccc12
InChIInChI=1S/C30H43N3O6/c1-21(2)18-33(23-11-8-14-32(19-23)30(35)36)29(34)25-17-27(38-16-15-37-3)24-12-7-13-26(28(24)31-25)39-20-22-9-5-4-6-10-22/h7,12-13,17,21-23H,4-6,8-11,14-16,18-20H2,1-3H3,(H,35,36)/t23-/m1/s1
InChIKeyVAQVJXGFDXSKAH-HSZRJFAPSA-N
MW541.69 g/mol
LogP5.46
Rot. Bonds11

About (3R)-3-[[8-(cyclohexylmethoxy)-4-(2-methoxyethoxy)quinoline-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid

(3R)-3-[[8-(cyclohexylmethoxy)-4-(2-methoxyethoxy)quinoline-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid (PubChem CID 154365014) has the molecular formula C30H43N3O6 and a molecular weight of 541.69 g/mol. Its IUPAC name is (3R)-3-[[8-(cyclohexylmethoxy)-4-(2-methoxyethoxy)quinoline-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[8-(cyclohexylmethoxy)-4-(2-methoxyethoxy)quinoline-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid
PubChem CID154365014
Molecular FormulaC30H43N3O6
Molecular Weight541.69 g/mol
Exact Mass541.32
IUPAC Name(3R)-3-[[8-(cyclohexylmethoxy)-4-(2-methoxyethoxy)quinoline-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid
SMILESCOCCOc1cc(C(=O)N(CC(C)C)[C@@H]2CCCN(C(=O)O)C2)nc2c(OCC3CCCCC3)cccc12
InChIInChI=1S/C30H43N3O6/c1-21(2)18-33(23-11-8-14-32(19-23)30(35)36)29(34)25-17-27(38-16-15-37-3)24-12-7-13-26(28(24)31-25)39-20-22-9-5-4-6-10-22/h7,12-13,17,21-23H,4-6,8-11,14-16,18-20H2,1-3H3,(H,35,36)/t23-/m1/s1
InChIKeyVAQVJXGFDXSKAH-HSZRJFAPSA-N
XLogP5.46
TPSA101.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[8-(cyclohexylmethoxy)-4-(2-methoxyethoxy)quinoline-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[8-(cyclohexylmethoxy)-4-(2-methoxyethoxy)quinoline-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid (CID 154365014) is (3R)-3-[[8-(cyclohexylmethoxy)-4-(2-methoxyethoxy)quinoline-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[8-(cyclohexylmethoxy)-4-(2-methoxyethoxy)quinoline-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[8-(cyclohexylmethoxy)-4-(2-methoxyethoxy)quinoline-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid is COCCOc1cc(C(=O)N(CC(C)C)[C@@H]2CCCN(C(=O)O)C2)nc2c(OCC3CCCCC3)cccc12.
What is the InChIKey of (3R)-3-[[8-(cyclohexylmethoxy)-4-(2-methoxyethoxy)quinoline-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid?
The InChIKey is VAQVJXGFDXSKAH-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H43N3O6/c1-21(2)18-33(23-11-8-14-32(19-23)30(35)36)29(34)25-17-27(38-16-15-37-3)24-12-7-13-26(28(24)31-25)39-20-22-9-5-4-6-10-22/h7,12-13,17,21-23H,4-6,8-11,14-16,18-20H2,1-3H3,(H,35,36)/t23-/m1/s1.
What are the key properties of (3R)-3-[[8-(cyclohexylmethoxy)-4-(2-methoxyethoxy)quinoline-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid?
(3R)-3-[[8-(cyclohexylmethoxy)-4-(2-methoxyethoxy)quinoline-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid has a molecular weight of 541.69 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[8-(cyclohexylmethoxy)-4-(2-methoxyethoxy)quinoline-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 154365014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).