(E)-N-[2-[3-(azidomethyl)oxetane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enehydrazide

C26H27N9O3 — CID 130329457

About (E)-N-[2-[3-(azidomethyl)oxetane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enehydrazide

(E)-N-[2-[3-(azidomethyl)oxetane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enehydrazide (PubChem CID 130329457) has the molecular formula C26H27N9O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is (E)-N-[2-[3-(azidomethyl)oxetane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enehydrazide.

Molecular Properties

• Compound Name: (E)-N-[2-[3-(azidomethyl)oxetane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enehydrazide
• PubChem CID: 130329457
• Molecular Formula: C26H27N9O3
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.22
• IUPAC Name: (E)-N-[2-[3-(azidomethyl)oxetane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enehydrazide
• SMILES: Cn1cc(-c2ccncc2/C=C/C(=O)N(N)c2ccc3c(c2)CN(C(=O)C2(CN=[N+]=[N-])COC2)CC3)cn1
• InChI: InChI=1S/C26H27N9O3/c1-33-13-21(12-31-33)23-6-8-29-11-19(23)3-5-24(36)35(28)22-4-2-18-7-9-34(14-20(18)10-22)25(37)26(15-30-32-27)16-38-17-26/h2-6,8,10-13H,7,9,14-17,28H2,1H3/b5-3+
• InChIKey: UXQNSXBIQXGFQT-HWKANZROSA-N
• XLogP: 2.61
• TPSA: 155.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[3-(azidomethyl)oxetane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enehydrazide?

The IUPAC name of (E)-N-[2-[3-(azidomethyl)oxetane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enehydrazide (CID 130329457) is (E)-N-[2-[3-(azidomethyl)oxetane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enehydrazide.

What is the SMILES notation for (E)-N-[2-[3-(azidomethyl)oxetane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enehydrazide?

The canonical SMILES for (E)-N-[2-[3-(azidomethyl)oxetane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enehydrazide is Cn1cc(-c2ccncc2/C=C/C(=O)N(N)c2ccc3c(c2)CN(C(=O)C2(CN=[N+]=[N-])COC2)CC3)cn1.

What is the InChIKey of (E)-N-[2-[3-(azidomethyl)oxetane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enehydrazide?

The InChIKey is UXQNSXBIQXGFQT-HWKANZROSA-N. The full InChI is InChI=1S/C26H27N9O3/c1-33-13-21(12-31-33)23-6-8-29-11-19(23)3-5-24(36)35(28)22-4-2-18-7-9-34(14-20(18)10-22)25(37)26(15-30-32-27)16-38-17-26/h2-6,8,10-13H,7,9,14-17,28H2,1H3/b5-3+.

What are the key properties of (E)-N-[2-[3-(azidomethyl)oxetane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enehydrazide?

(E)-N-[2-[3-(azidomethyl)oxetane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enehydrazide has a molecular weight of 513.56 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[3-(azidomethyl)oxetane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enehydrazide is sourced from PubChem (CID 130329457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).