2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-[(2,2-dimethyl-3H-1,5-benzoxazepin-4-yl)methyl]-5-(methylamino)imidazole-4-carboxamide

C26H35N7O2 — CID 70345566

IUPAC2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-[(2,2-dimethyl-3H-1,5-benzoxazepin-4-yl)methyl]-5-(methylamino)imidazole-4-carboxamide
SMILESCC#CCn1c(N2CCCC(N)C2)nc(NC)c1C(=O)NCC1=Nc2ccccc2OC(C)(C)C1
InChIInChI=1S/C26H35N7O2/c1-5-6-14-33-22(23(28-4)31-25(33)32-13-9-10-18(27)17-32)24(34)29-16-19-15-26(2,3)35-21-12-8-7-11-20(21)30-19/h7-8,11-12,18,28H,9-10,13-17,27H2,1-4H3,(H,29,34)
InChIKeyKVJVBPMUNSJAIM-UHFFFAOYSA-N
MW477.61 g/mol
LogP2.94
Rot. Bonds6

About 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-[(2,2-dimethyl-3H-1,5-benzoxazepin-4-yl)methyl]-5-(methylamino)imidazole-4-carboxamide

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-[(2,2-dimethyl-3H-1,5-benzoxazepin-4-yl)methyl]-5-(methylamino)imidazole-4-carboxamide (PubChem CID 70345566) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-[(2,2-dimethyl-3H-1,5-benzoxazepin-4-yl)methyl]-5-(methylamino)imidazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-[(2,2-dimethyl-3H-1,5-benzoxazepin-4-yl)methyl]-5-(methylamino)imidazole-4-carboxamide
PubChem CID70345566
Molecular FormulaC26H35N7O2
Molecular Weight477.61 g/mol
Exact Mass477.29
IUPAC Name2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-[(2,2-dimethyl-3H-1,5-benzoxazepin-4-yl)methyl]-5-(methylamino)imidazole-4-carboxamide
SMILESCC#CCn1c(N2CCCC(N)C2)nc(NC)c1C(=O)NCC1=Nc2ccccc2OC(C)(C)C1
InChIInChI=1S/C26H35N7O2/c1-5-6-14-33-22(23(28-4)31-25(33)32-13-9-10-18(27)17-32)24(34)29-16-19-15-26(2,3)35-21-12-8-7-11-20(21)30-19/h7-8,11-12,18,28H,9-10,13-17,27H2,1-4H3,(H,29,34)
InChIKeyKVJVBPMUNSJAIM-UHFFFAOYSA-N
XLogP2.94
TPSA109.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-[(2,2-dimethyl-3H-1,5-benzoxazepin-4-yl)methyl]-5-(methylamino)imidazole-4-carboxamide?
The IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-[(2,2-dimethyl-3H-1,5-benzoxazepin-4-yl)methyl]-5-(methylamino)imidazole-4-carboxamide (CID 70345566) is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-[(2,2-dimethyl-3H-1,5-benzoxazepin-4-yl)methyl]-5-(methylamino)imidazole-4-carboxamide.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-[(2,2-dimethyl-3H-1,5-benzoxazepin-4-yl)methyl]-5-(methylamino)imidazole-4-carboxamide?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-[(2,2-dimethyl-3H-1,5-benzoxazepin-4-yl)methyl]-5-(methylamino)imidazole-4-carboxamide is CC#CCn1c(N2CCCC(N)C2)nc(NC)c1C(=O)NCC1=Nc2ccccc2OC(C)(C)C1.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-[(2,2-dimethyl-3H-1,5-benzoxazepin-4-yl)methyl]-5-(methylamino)imidazole-4-carboxamide?
The InChIKey is KVJVBPMUNSJAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2/c1-5-6-14-33-22(23(28-4)31-25(33)32-13-9-10-18(27)17-32)24(34)29-16-19-15-26(2,3)35-21-12-8-7-11-20(21)30-19/h7-8,11-12,18,28H,9-10,13-17,27H2,1-4H3,(H,29,34).
What are the key properties of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-[(2,2-dimethyl-3H-1,5-benzoxazepin-4-yl)methyl]-5-(methylamino)imidazole-4-carboxamide?
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-[(2,2-dimethyl-3H-1,5-benzoxazepin-4-yl)methyl]-5-(methylamino)imidazole-4-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-N-[(2,2-dimethyl-3H-1,5-benzoxazepin-4-yl)methyl]-5-(methylamino)imidazole-4-carboxamide is sourced from PubChem (CID 70345566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).