2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(2-methylquinolin-6-yl)acetamide

C25H25N5O3 — CID 92560441

IUPAC2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(2-methylquinolin-6-yl)acetamide
SMILESCc1ccc2cc(NC(=O)CN3CC[C@]4(CCC3=O)NC(=O)c3ccccc3N4)ccc2n1
InChIInChI=1S/C25H25N5O3/c1-16-6-7-17-14-18(8-9-20(17)26-16)27-22(31)15-30-13-12-25(11-10-23(30)32)28-21-5-3-2-4-19(21)24(33)29-25/h2-9,14,28H,10-13,15H2,1H3,(H,27,31)(H,29,33)/t25-/m0/s1
InChIKeyCQHLURSLUJNHKH-VWLOTQADSA-N
MW443.51 g/mol
LogP3.05
Rot. Bonds3

About 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(2-methylquinolin-6-yl)acetamide

2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(2-methylquinolin-6-yl)acetamide (PubChem CID 92560441) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(2-methylquinolin-6-yl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(2-methylquinolin-6-yl)acetamide
PubChem CID92560441
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(2-methylquinolin-6-yl)acetamide
SMILESCc1ccc2cc(NC(=O)CN3CC[C@]4(CCC3=O)NC(=O)c3ccccc3N4)ccc2n1
InChIInChI=1S/C25H25N5O3/c1-16-6-7-17-14-18(8-9-20(17)26-16)27-22(31)15-30-13-12-25(11-10-23(30)32)28-21-5-3-2-4-19(21)24(33)29-25/h2-9,14,28H,10-13,15H2,1H3,(H,27,31)(H,29,33)/t25-/m0/s1
InChIKeyCQHLURSLUJNHKH-VWLOTQADSA-N
XLogP3.05
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(2-methylquinolin-6-yl)acetamide?
The IUPAC name of 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(2-methylquinolin-6-yl)acetamide (CID 92560441) is 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(2-methylquinolin-6-yl)acetamide.
What is the SMILES notation for 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(2-methylquinolin-6-yl)acetamide?
The canonical SMILES for 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(2-methylquinolin-6-yl)acetamide is Cc1ccc2cc(NC(=O)CN3CC[C@]4(CCC3=O)NC(=O)c3ccccc3N4)ccc2n1.
What is the InChIKey of 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(2-methylquinolin-6-yl)acetamide?
The InChIKey is CQHLURSLUJNHKH-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-16-6-7-17-14-18(8-9-20(17)26-16)27-22(31)15-30-13-12-25(11-10-23(30)32)28-21-5-3-2-4-19(21)24(33)29-25/h2-9,14,28H,10-13,15H2,1H3,(H,27,31)(H,29,33)/t25-/m0/s1.
What are the key properties of 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(2-methylquinolin-6-yl)acetamide?
2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(2-methylquinolin-6-yl)acetamide has a molecular weight of 443.51 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(2-methylquinolin-6-yl)acetamide is sourced from PubChem (CID 92560441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).