1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]urea

C34H41N5O2 — CID 59826298

About 1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]urea

1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]urea (PubChem CID 59826298) has the molecular formula C34H41N5O2 and a molecular weight of 551.74 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]urea
• PubChem CID: 59826298
• Molecular Formula: C34H41N5O2
• Molecular Weight: 551.74 g/mol
• Exact Mass: 551.33
• IUPAC Name: 1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]urea
• SMILES: C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(CNCc2ccccn2)cc1)c1cccc2ccccc12
• InChI: InChI=1S/C34H41N5O2/c1-27(32-12-6-9-30-8-2-3-11-33(30)32)37-34(40)39(19-7-18-38-20-22-41-23-21-38)26-29-15-13-28(14-16-29)24-35-25-31-10-4-5-17-36-31/h2-6,8-17,27,35H,7,18-26H2,1H3,(H,37,40)/t27-/m0/s1
• InChIKey: LFIDREXOXDOORH-MHZLTWQESA-N
• XLogP: 5.52
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.74
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]urea?

The IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]urea (CID 59826298) is 1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]urea.

What is the SMILES notation for 1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]urea?

The canonical SMILES for 1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]urea is C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(CNCc2ccccn2)cc1)c1cccc2ccccc12.

What is the InChIKey of 1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]urea?

The InChIKey is LFIDREXOXDOORH-MHZLTWQESA-N. The full InChI is InChI=1S/C34H41N5O2/c1-27(32-12-6-9-30-8-2-3-11-33(30)32)37-34(40)39(19-7-18-38-20-22-41-23-21-38)26-29-15-13-28(14-16-29)24-35-25-31-10-4-5-17-36-31/h2-6,8-17,27,35H,7,18-26H2,1H3,(H,37,40)/t27-/m0/s1.

What are the key properties of 1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]urea?

1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]urea has a molecular weight of 551.74 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]urea is sourced from PubChem (CID 59826298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).