N-benzyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]-(1-methylindazol-5-yl)amino]oxane-4-carboxamide

C27H33N5O3 — CID 166627435

IUPACN-benzyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]-(1-methylindazol-5-yl)amino]oxane-4-carboxamide
SMILESCN(C)C/C=C/C(=O)N(c1ccc2c(cnn2C)c1)C1(C(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C27H33N5O3/c1-30(2)15-7-10-25(33)32(23-11-12-24-22(18-23)20-29-31(24)3)27(13-16-35-17-14-27)26(34)28-19-21-8-5-4-6-9-21/h4-12,18,20H,13-17,19H2,1-3H3,(H,28,34)/b10-7+
InChIKeyCBNXFIVTWRRQBK-JXMROGBWSA-N
MW475.59 g/mol
LogP2.89
Rot. Bonds8

About N-benzyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]-(1-methylindazol-5-yl)amino]oxane-4-carboxamide

N-benzyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]-(1-methylindazol-5-yl)amino]oxane-4-carboxamide (PubChem CID 166627435) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-benzyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]-(1-methylindazol-5-yl)amino]oxane-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]-(1-methylindazol-5-yl)amino]oxane-4-carboxamide
PubChem CID166627435
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC NameN-benzyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]-(1-methylindazol-5-yl)amino]oxane-4-carboxamide
SMILESCN(C)C/C=C/C(=O)N(c1ccc2c(cnn2C)c1)C1(C(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C27H33N5O3/c1-30(2)15-7-10-25(33)32(23-11-12-24-22(18-23)20-29-31(24)3)27(13-16-35-17-14-27)26(34)28-19-21-8-5-4-6-9-21/h4-12,18,20H,13-17,19H2,1-3H3,(H,28,34)/b10-7+
InChIKeyCBNXFIVTWRRQBK-JXMROGBWSA-N
XLogP2.89
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]-(1-methylindazol-5-yl)amino]oxane-4-carboxamide?
The IUPAC name of N-benzyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]-(1-methylindazol-5-yl)amino]oxane-4-carboxamide (CID 166627435) is N-benzyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]-(1-methylindazol-5-yl)amino]oxane-4-carboxamide.
What is the SMILES notation for N-benzyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]-(1-methylindazol-5-yl)amino]oxane-4-carboxamide?
The canonical SMILES for N-benzyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]-(1-methylindazol-5-yl)amino]oxane-4-carboxamide is CN(C)C/C=C/C(=O)N(c1ccc2c(cnn2C)c1)C1(C(=O)NCc2ccccc2)CCOCC1.
What is the InChIKey of N-benzyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]-(1-methylindazol-5-yl)amino]oxane-4-carboxamide?
The InChIKey is CBNXFIVTWRRQBK-JXMROGBWSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-30(2)15-7-10-25(33)32(23-11-12-24-22(18-23)20-29-31(24)3)27(13-16-35-17-14-27)26(34)28-19-21-8-5-4-6-9-21/h4-12,18,20H,13-17,19H2,1-3H3,(H,28,34)/b10-7+.
What are the key properties of N-benzyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]-(1-methylindazol-5-yl)amino]oxane-4-carboxamide?
N-benzyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]-(1-methylindazol-5-yl)amino]oxane-4-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]-(1-methylindazol-5-yl)amino]oxane-4-carboxamide is sourced from PubChem (CID 166627435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).