1-[(2R)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C₃₃H₃₆ClN₉O₂ — CID 171582405

About 1-[(2R)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 171582405) has the molecular formula C₃₃H₃₆ClN₉O₂ and a molecular weight of 626.17 g/mol. Its IUPAC name is 1-[(2R)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171582405
• Molecular Formula: C₃₃H₃₆ClN₉O₂
• Molecular Weight: 626.17 g/mol
• Exact Mass: 625.27
• IUPAC Name: 1-[(2R)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(N3CC(N(C)C)C3)nc3cc(-c4c(Cl)c(C)cc5[nH]ncc45)c4c(c23)OCCC4)CCN1C(=O)C=C
• InChI: InChI=1S/C33H36ClN9O2/c1-6-27(44)43-10-9-41(16-20(43)14-35-3)32-29-26(37-33(38-32)42-17-21(18-42)40(4)5)13-23(22-8-7-11-45-31(22)29)28-24-15-36-39-25(24)12-19(2)30(28)34/h6,12-13,15,20-21H,1,7-11,14,16-18H2,2,4-5H3,(H,36,39)/t20-/m0/s1
• InChIKey: KWXTWWUGZKZCJI-FQEVSTJZSA-N
• XLogP: 4.33
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.17
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 171582405) is 1-[(2R)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(N3CC(N(C)C)C3)nc3cc(-c4c(Cl)c(C)cc5[nH]ncc45)c4c(c23)OCCC4)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is KWXTWWUGZKZCJI-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H36ClN9O2/c1-6-27(44)43-10-9-41(16-20(43)14-35-3)32-29-26(37-33(38-32)42-17-21(18-42)40(4)5)13-23(22-8-7-11-45-31(22)29)28-24-15-36-39-25(24)12-19(2)30(28)34/h6,12-13,15,20-21H,1,7-11,14,16-18H2,2,4-5H3,(H,36,39)/t20-/m0/s1.

What are the key properties of 1-[(2R)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 626.17 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171582405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171582405 — identifiers, structure, computed properties (public domain)

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