[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid

C28H31N5O5 — CID 173125221

About [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid

[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 173125221) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid
• PubChem CID: 173125221
• Molecular Formula: C28H31N5O5
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.23
• IUPAC Name: [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid
• SMILES: O=C(C=Cc1ccc(N(C(=O)O)[C@@H]2CCN(Cc3ccc4ccccc4n3)C2)nc1)NOC1CCCCO1
• InChI: InChI=1S/C28H31N5O5/c34-26(31-38-27-7-3-4-16-37-27)13-9-20-8-12-25(29-17-20)33(28(35)36)23-14-15-32(19-23)18-22-11-10-21-5-1-2-6-24(21)30-22/h1-2,5-6,8-13,17,23,27H,3-4,7,14-16,18-19H2,(H,31,34)(H,35,36)/t23-,27?/m1/s1
• InChIKey: FKFUNJBPNJZRPX-BRIWLPCBSA-N
• XLogP: 3.98
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid?

The IUPAC name of [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid (CID 173125221) is [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid.

What is the SMILES notation for [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid?

The canonical SMILES for [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid is O=C(C=Cc1ccc(N(C(=O)O)[C@@H]2CCN(Cc3ccc4ccccc4n3)C2)nc1)NOC1CCCCO1.

What is the InChIKey of [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid?

The InChIKey is FKFUNJBPNJZRPX-BRIWLPCBSA-N. The full InChI is InChI=1S/C28H31N5O5/c34-26(31-38-27-7-3-4-16-37-27)13-9-20-8-12-25(29-17-20)33(28(35)36)23-14-15-32(19-23)18-22-11-10-21-5-1-2-6-24(21)30-22/h1-2,5-6,8-13,17,23,27H,3-4,7,14-16,18-19H2,(H,31,34)(H,35,36)/t23-,27?/m1/s1.

What are the key properties of [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid?

[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 517.59 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 173125221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).