N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]-2-pyridin-3-yl-1,3-dioxolane-4-carboxamide

C31H42N4O5 — CID 89438885

About N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]-2-pyridin-3-yl-1,3-dioxolane-4-carboxamide

N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]-2-pyridin-3-yl-1,3-dioxolane-4-carboxamide (PubChem CID 89438885) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]-2-pyridin-3-yl-1,3-dioxolane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]-2-pyridin-3-yl-1,3-dioxolane-4-carboxamide
• PubChem CID: 89438885
• Molecular Formula: C31H42N4O5
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.32
• IUPAC Name: N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]-2-pyridin-3-yl-1,3-dioxolane-4-carboxamide
• SMILES: C=CC[C@H](NC(=O)C1COC(c2cccnc2)O1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
• InChI: InChI=1S/C31H42N4O5/c1-5-8-23(35-27(37)26-19-38-29(39-26)21-9-6-12-32-17-21)25(36)18-33-24-15-31(10-7-11-31)40-28-22(24)13-20(16-34-28)14-30(2,3)4/h5-6,9,12-13,16-17,23-26,29,33,36H,1,7-8,10-11,14-15,18-19H2,2-4H3,(H,35,37)/t23-,24-,25+,26?,29?/m0/s1
• InChIKey: UTAPEVJZJVFALW-AYKZCTJPSA-N
• XLogP: 3.94
• TPSA: 114.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]-2-pyridin-3-yl-1,3-dioxolane-4-carboxamide?

The IUPAC name of N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]-2-pyridin-3-yl-1,3-dioxolane-4-carboxamide (CID 89438885) is N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]-2-pyridin-3-yl-1,3-dioxolane-4-carboxamide.

What is the SMILES notation for N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]-2-pyridin-3-yl-1,3-dioxolane-4-carboxamide?

The canonical SMILES for N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]-2-pyridin-3-yl-1,3-dioxolane-4-carboxamide is C=CC[C@H](NC(=O)C1COC(c2cccnc2)O1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21.

What is the InChIKey of N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]-2-pyridin-3-yl-1,3-dioxolane-4-carboxamide?

The InChIKey is UTAPEVJZJVFALW-AYKZCTJPSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-5-8-23(35-27(37)26-19-38-29(39-26)21-9-6-12-32-17-21)25(36)18-33-24-15-31(10-7-11-31)40-28-22(24)13-20(16-34-28)14-30(2,3)4/h5-6,9,12-13,16-17,23-26,29,33,36H,1,7-8,10-11,14-15,18-19H2,2-4H3,(H,35,37)/t23-,24-,25+,26?,29?/m0/s1.

What are the key properties of N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]-2-pyridin-3-yl-1,3-dioxolane-4-carboxamide?

N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]-2-pyridin-3-yl-1,3-dioxolane-4-carboxamide has a molecular weight of 550.70 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]-2-pyridin-3-yl-1,3-dioxolane-4-carboxamide is sourced from PubChem (CID 89438885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).