tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]cyclohexyl]carbamic acid

C39H53N5O5 — CID 70872404

About tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]cyclohexyl]carbamic acid

tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]cyclohexyl]carbamic acid (PubChem CID 70872404) has the molecular formula C39H53N5O5 and a molecular weight of 671.88 g/mol. Its IUPAC name is tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]cyclohexyl]carbamic acid
• PubChem CID: 70872404
• Molecular Formula: C39H53N5O5
• Molecular Weight: 671.88 g/mol
• Exact Mass: 671.40
• IUPAC Name: tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]cyclohexyl]carbamic acid
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(N(C)C3CCC(N(C(=O)O)C(C)(C)C)CC3)c2C)c(=O)[nH]1
• InChI: InChI=1S/C39H53N5O5/c1-25-20-26(2)41-37(46)34(25)23-40-36(45)33-21-30(29-10-8-28(9-11-29)24-43-16-18-49-19-17-43)22-35(27(33)3)42(7)31-12-14-32(15-13-31)44(38(47)48)39(4,5)6/h8-11,20-22,31-32H,12-19,23-24H2,1-7H3,(H,40,45)(H,41,46)(H,47,48)
• InChIKey: KAPOGLUWEDDEGR-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 118.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.88
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]cyclohexyl]carbamic acid?

The IUPAC name of tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]cyclohexyl]carbamic acid (CID 70872404) is tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]cyclohexyl]carbamic acid.

What is the SMILES notation for tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]cyclohexyl]carbamic acid?

The canonical SMILES for tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]cyclohexyl]carbamic acid is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(N(C)C3CCC(N(C(=O)O)C(C)(C)C)CC3)c2C)c(=O)[nH]1.

What is the InChIKey of tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]cyclohexyl]carbamic acid?

The InChIKey is KAPOGLUWEDDEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N5O5/c1-25-20-26(2)41-37(46)34(25)23-40-36(45)33-21-30(29-10-8-28(9-11-29)24-43-16-18-49-19-17-43)22-35(27(33)3)42(7)31-12-14-32(15-13-31)44(38(47)48)39(4,5)6/h8-11,20-22,31-32H,12-19,23-24H2,1-7H3,(H,40,45)(H,41,46)(H,47,48).

What are the key properties of tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]cyclohexyl]carbamic acid?

tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]cyclohexyl]carbamic acid has a molecular weight of 671.88 g/mol, XLogP of 6.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]cyclohexyl]carbamic acid is sourced from PubChem (CID 70872404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).