(3R)-3-[[7-cyano-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

C26H36N4O6 — CID 67331135

IUPAC(3R)-3-[[7-cyano-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCOCCCCN1C(=O)C(C)(C)Oc2cc(C#N)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)cc21
InChIInChI=1S/C26H36N4O6/c1-17(2)30(19-9-8-10-28(16-19)25(33)34)23(31)20-14-21-22(13-18(20)15-27)36-26(3,4)24(32)29(21)11-6-7-12-35-5/h13-14,17,19H,6-12,16H2,1-5H3,(H,33,34)/t19-/m1/s1
InChIKeyFDYYUJAIJJHBER-LJQANCHMSA-N
MW500.60 g/mol
LogP3.48
Rot. Bonds8

About (3R)-3-[[7-cyano-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

(3R)-3-[[7-cyano-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (PubChem CID 67331135) has the molecular formula C26H36N4O6 and a molecular weight of 500.60 g/mol. Its IUPAC name is (3R)-3-[[7-cyano-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[7-cyano-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
PubChem CID67331135
Molecular FormulaC26H36N4O6
Molecular Weight500.60 g/mol
Exact Mass500.26
IUPAC Name(3R)-3-[[7-cyano-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCOCCCCN1C(=O)C(C)(C)Oc2cc(C#N)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)cc21
InChIInChI=1S/C26H36N4O6/c1-17(2)30(19-9-8-10-28(16-19)25(33)34)23(31)20-14-21-22(13-18(20)15-27)36-26(3,4)24(32)29(21)11-6-7-12-35-5/h13-14,17,19H,6-12,16H2,1-5H3,(H,33,34)/t19-/m1/s1
InChIKeyFDYYUJAIJJHBER-LJQANCHMSA-N
XLogP3.48
TPSA123.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.48
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-[[7-cyano-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[7-cyano-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (CID 67331135) is (3R)-3-[[7-cyano-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[7-cyano-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[7-cyano-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is COCCCCN1C(=O)C(C)(C)Oc2cc(C#N)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)cc21.
What is the InChIKey of (3R)-3-[[7-cyano-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The InChIKey is FDYYUJAIJJHBER-LJQANCHMSA-N. The full InChI is InChI=1S/C26H36N4O6/c1-17(2)30(19-9-8-10-28(16-19)25(33)34)23(31)20-14-21-22(13-18(20)15-27)36-26(3,4)24(32)29(21)11-6-7-12-35-5/h13-14,17,19H,6-12,16H2,1-5H3,(H,33,34)/t19-/m1/s1.
What are the key properties of (3R)-3-[[7-cyano-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
(3R)-3-[[7-cyano-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid has a molecular weight of 500.60 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[7-cyano-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67331135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).