ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate

C32H39N5O6 — CID 58234539

About ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate

ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate (PubChem CID 58234539) has the molecular formula C32H39N5O6 and a molecular weight of 589.69 g/mol. Its IUPAC name is ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate
• PubChem CID: 58234539
• Molecular Formula: C32H39N5O6
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.29
• IUPAC Name: ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate
• SMILES: CCOC(=O)N(Cc1ccc(-c2ccc(CN3CCCC3)cc2)cc1)c1cc(OCC2CCOCC2)nc(N)c1[N+](=O)[O-]
• InChI: InChI=1S/C32H39N5O6/c1-2-42-32(38)36(28-19-29(34-31(33)30(28)37(39)40)43-22-25-13-17-41-18-14-25)21-24-7-11-27(12-8-24)26-9-5-23(6-10-26)20-35-15-3-4-16-35/h5-12,19,25H,2-4,13-18,20-22H2,1H3,(H2,33,34)
• InChIKey: QRITZZAYCKVJPQ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 133.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate?

The IUPAC name of ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate (CID 58234539) is ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate.

What is the SMILES notation for ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate?

The canonical SMILES for ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate is CCOC(=O)N(Cc1ccc(-c2ccc(CN3CCCC3)cc2)cc1)c1cc(OCC2CCOCC2)nc(N)c1[N+](=O)[O-].

What is the InChIKey of ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate?

The InChIKey is QRITZZAYCKVJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O6/c1-2-42-32(38)36(28-19-29(34-31(33)30(28)37(39)40)43-22-25-13-17-41-18-14-25)21-24-7-11-27(12-8-24)26-9-5-23(6-10-26)20-35-15-3-4-16-35/h5-12,19,25H,2-4,13-18,20-22H2,1H3,(H2,33,34).

What are the key properties of ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate?

ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate has a molecular weight of 589.69 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 58234539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).