3-nitroso-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclobutane-1-carboxamide

C32H47N5O4 — CID 123183010

About 3-nitroso-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclobutane-1-carboxamide

3-nitroso-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclobutane-1-carboxamide (PubChem CID 123183010) has the molecular formula C32H47N5O4 and a molecular weight of 565.76 g/mol. Its IUPAC name is 3-nitroso-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-nitroso-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclobutane-1-carboxamide
• PubChem CID: 123183010
• Molecular Formula: C32H47N5O4
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.36
• IUPAC Name: 3-nitroso-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclobutane-1-carboxamide
• SMILES: CC(C)N1C(=O)N(CC2CCOCC2)CC12CC1CCC(C2)N1CC[C@H](NC(=O)C1CC(N=O)C1)c1ccccc1
• InChI: InChI=1S/C32H47N5O4/c1-22(2)37-31(39)35(20-23-11-14-41-15-12-23)21-32(37)18-27-8-9-28(19-32)36(27)13-10-29(24-6-4-3-5-7-24)33-30(38)25-16-26(17-25)34-40/h3-7,22-23,25-29H,8-21H2,1-2H3,(H,33,38)/t25?,26?,27?,28?,29-,32?/m0/s1
• InChIKey: OKSUJRHOHKAZCF-VOYWXDHFSA-N
• XLogP: 4.72
• TPSA: 94.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-nitroso-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclobutane-1-carboxamide?

The IUPAC name of 3-nitroso-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclobutane-1-carboxamide (CID 123183010) is 3-nitroso-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclobutane-1-carboxamide.

What is the SMILES notation for 3-nitroso-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclobutane-1-carboxamide?

The canonical SMILES for 3-nitroso-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclobutane-1-carboxamide is CC(C)N1C(=O)N(CC2CCOCC2)CC12CC1CCC(C2)N1CC[C@H](NC(=O)C1CC(N=O)C1)c1ccccc1.

What is the InChIKey of 3-nitroso-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclobutane-1-carboxamide?

The InChIKey is OKSUJRHOHKAZCF-VOYWXDHFSA-N. The full InChI is InChI=1S/C32H47N5O4/c1-22(2)37-31(39)35(20-23-11-14-41-15-12-23)21-32(37)18-27-8-9-28(19-32)36(27)13-10-29(24-6-4-3-5-7-24)33-30(38)25-16-26(17-25)34-40/h3-7,22-23,25-29H,8-21H2,1-2H3,(H,33,38)/t25?,26?,27?,28?,29-,32?/m0/s1.

What are the key properties of 3-nitroso-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclobutane-1-carboxamide?

3-nitroso-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclobutane-1-carboxamide has a molecular weight of 565.76 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitroso-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 123183010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).