[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]pyrrolidin-3-yl] carbamate

C25H22ClN7O5 — CID 175202071

About [1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]pyrrolidin-3-yl] carbamate

[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]pyrrolidin-3-yl] carbamate (PubChem CID 175202071) has the molecular formula C25H22ClN7O5 and a molecular weight of 535.95 g/mol. Its IUPAC name is [1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]pyrrolidin-3-yl] carbamate.

Molecular Properties

• Compound Name: [1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]pyrrolidin-3-yl] carbamate
• PubChem CID: 175202071
• Molecular Formula: C25H22ClN7O5
• Molecular Weight: 535.95 g/mol
• Exact Mass: 535.14
• IUPAC Name: [1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]pyrrolidin-3-yl] carbamate
• SMILES: NC(=O)OC1CCN(c2cc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3cc2[N+](=O)[O-])C1
• InChI: InChI=1S/C25H22ClN7O5/c26-19-9-15(4-5-23(19)37-13-16-3-1-2-7-28-16)31-24-18-10-22(33(35)36)21(11-20(18)29-14-30-24)32-8-6-17(12-32)38-25(27)34/h1-5,7,9-11,14,17H,6,8,12-13H2,(H2,27,34)(H,29,30,31)
• InChIKey: NOGNZSKMXRQLSL-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 158.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.95
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]pyrrolidin-3-yl] carbamate?

The IUPAC name of [1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]pyrrolidin-3-yl] carbamate (CID 175202071) is [1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]pyrrolidin-3-yl] carbamate.

What is the SMILES notation for [1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]pyrrolidin-3-yl] carbamate?

The canonical SMILES for [1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]pyrrolidin-3-yl] carbamate is NC(=O)OC1CCN(c2cc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3cc2[N+](=O)[O-])C1.

What is the InChIKey of [1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]pyrrolidin-3-yl] carbamate?

The InChIKey is NOGNZSKMXRQLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O5/c26-19-9-15(4-5-23(19)37-13-16-3-1-2-7-28-16)31-24-18-10-22(33(35)36)21(11-20(18)29-14-30-24)32-8-6-17(12-32)38-25(27)34/h1-5,7,9-11,14,17H,6,8,12-13H2,(H2,27,34)(H,29,30,31).

What are the key properties of [1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]pyrrolidin-3-yl] carbamate?

[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]pyrrolidin-3-yl] carbamate has a molecular weight of 535.95 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-nitroquinazolin-7-yl]pyrrolidin-3-yl] carbamate is sourced from PubChem (CID 175202071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).