1-[4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinolin-6-yl]cyclobutane-1-carboxamide

C30H33N5O3 — CID 171645405

About 1-[4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinolin-6-yl]cyclobutane-1-carboxamide

1-[4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinolin-6-yl]cyclobutane-1-carboxamide (PubChem CID 171645405) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 1-[4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinolin-6-yl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinolin-6-yl]cyclobutane-1-carboxamide
• PubChem CID: 171645405
• Molecular Formula: C30H33N5O3
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.26
• IUPAC Name: 1-[4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinolin-6-yl]cyclobutane-1-carboxamide
• SMILES: Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(C3(C(N)=O)CCC3)cc12
• InChI: InChI=1S/C30H33N5O3/c1-19-14-20(15-27(36)34-22-17-33-35(18-22)29(2,3)4)6-9-25(19)38-26-10-13-32-24-8-7-21(16-23(24)26)30(28(31)37)11-5-12-30/h6-10,13-14,16-18H,5,11-12,15H2,1-4H3,(H2,31,37)(H,34,36)
• InChIKey: XAAVEHXMCMYNML-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinolin-6-yl]cyclobutane-1-carboxamide?

The IUPAC name of 1-[4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinolin-6-yl]cyclobutane-1-carboxamide (CID 171645405) is 1-[4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinolin-6-yl]cyclobutane-1-carboxamide.

What is the SMILES notation for 1-[4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinolin-6-yl]cyclobutane-1-carboxamide?

The canonical SMILES for 1-[4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinolin-6-yl]cyclobutane-1-carboxamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(C3(C(N)=O)CCC3)cc12.

What is the InChIKey of 1-[4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinolin-6-yl]cyclobutane-1-carboxamide?

The InChIKey is XAAVEHXMCMYNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-19-14-20(15-27(36)34-22-17-33-35(18-22)29(2,3)4)6-9-25(19)38-26-10-13-32-24-8-7-21(16-23(24)26)30(28(31)37)11-5-12-30/h6-10,13-14,16-18H,5,11-12,15H2,1-4H3,(H2,31,37)(H,34,36).

What are the key properties of 1-[4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinolin-6-yl]cyclobutane-1-carboxamide?

1-[4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinolin-6-yl]cyclobutane-1-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinolin-6-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 171645405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).