2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide

C20H27N5O — CID 56803836

IUPAC2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide
SMILESNC(=O)N1CCCCCC1C1CCN(c2ncnc3ccccc23)CC1
InChIInChI=1S/C20H27N5O/c21-20(26)25-11-5-1-2-8-18(25)15-9-12-24(13-10-15)19-16-6-3-4-7-17(16)22-14-23-19/h3-4,6-7,14-15,18H,1-2,5,8-13H2,(H2,21,26)
InChIKeyDHXAXAPGEVPHEH-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.17
Rot. Bonds2

About 2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide

2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide (PubChem CID 56803836) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide.

Molecular Properties

Compound Name2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide
PubChem CID56803836
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide
SMILESNC(=O)N1CCCCCC1C1CCN(c2ncnc3ccccc23)CC1
InChIInChI=1S/C20H27N5O/c21-20(26)25-11-5-1-2-8-18(25)15-9-12-24(13-10-15)19-16-6-3-4-7-17(16)22-14-23-19/h3-4,6-7,14-15,18H,1-2,5,8-13H2,(H2,21,26)
InChIKeyDHXAXAPGEVPHEH-UHFFFAOYSA-N
XLogP3.17
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide?
The IUPAC name of 2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide (CID 56803836) is 2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide.
What is the SMILES notation for 2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide?
The canonical SMILES for 2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide is NC(=O)N1CCCCCC1C1CCN(c2ncnc3ccccc23)CC1.
What is the InChIKey of 2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide?
The InChIKey is DHXAXAPGEVPHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c21-20(26)25-11-5-1-2-8-18(25)15-9-12-24(13-10-15)19-16-6-3-4-7-17(16)22-14-23-19/h3-4,6-7,14-15,18H,1-2,5,8-13H2,(H2,21,26).
What are the key properties of 2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide?
2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-quinazolin-4-ylpiperidin-4-yl)azepane-1-carboxamide is sourced from PubChem (CID 56803836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).