3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-6,7-dihydro-1H-pyrano[4,3-b]pyrrol-4-one

C32H34ClN5O4 — CID 165135889

About 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-6,7-dihydro-1H-pyrano[4,3-b]pyrrol-4-one

3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-6,7-dihydro-1H-pyrano[4,3-b]pyrrol-4-one (PubChem CID 165135889) has the molecular formula C32H34ClN5O4 and a molecular weight of 588.11 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-6,7-dihydro-1H-pyrano[4,3-b]pyrrol-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-6,7-dihydro-1H-pyrano[4,3-b]pyrrol-4-one
• PubChem CID: 165135889
• Molecular Formula: C32H34ClN5O4
• Molecular Weight: 588.11 g/mol
• Exact Mass: 587.23
• IUPAC Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-6,7-dihydro-1H-pyrano[4,3-b]pyrrol-4-one
• SMILES: COc1c(Cl)cccc1Nc1c(-c2ccncc2C#C[C@H]2N(C(=O)/C=C/CN(C)C)CC2(C)C)[nH]c2c1C(=O)OCC2
• InChI: InChI=1S/C32H34ClN5O4/c1-32(2)19-38(26(39)10-7-16-37(3)4)25(32)12-11-20-18-34-15-13-21(20)28-29(27-23(35-28)14-17-42-31(27)40)36-24-9-6-8-22(33)30(24)41-5/h6-10,13,15,18,25,35-36H,14,16-17,19H2,1-5H3/b10-7+/t25-/m1/s1
• InChIKey: NMWRHMLHXJXZTB-CZNRWDAFSA-N
• XLogP: 4.90
• TPSA: 99.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.11
LogP ≤ 5	4.90
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-6,7-dihydro-1H-pyrano[4,3-b]pyrrol-4-one?

The IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-6,7-dihydro-1H-pyrano[4,3-b]pyrrol-4-one (CID 165135889) is 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-6,7-dihydro-1H-pyrano[4,3-b]pyrrol-4-one.

What is the SMILES notation for 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-6,7-dihydro-1H-pyrano[4,3-b]pyrrol-4-one?

The canonical SMILES for 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-6,7-dihydro-1H-pyrano[4,3-b]pyrrol-4-one is COc1c(Cl)cccc1Nc1c(-c2ccncc2C#C[C@H]2N(C(=O)/C=C/CN(C)C)CC2(C)C)[nH]c2c1C(=O)OCC2.

What is the InChIKey of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-6,7-dihydro-1H-pyrano[4,3-b]pyrrol-4-one?

The InChIKey is NMWRHMLHXJXZTB-CZNRWDAFSA-N. The full InChI is InChI=1S/C32H34ClN5O4/c1-32(2)19-38(26(39)10-7-16-37(3)4)25(32)12-11-20-18-34-15-13-21(20)28-29(27-23(35-28)14-17-42-31(27)40)36-24-9-6-8-22(33)30(24)41-5/h6-10,13,15,18,25,35-36H,14,16-17,19H2,1-5H3/b10-7+/t25-/m1/s1.

What are the key properties of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-6,7-dihydro-1H-pyrano[4,3-b]pyrrol-4-one?

3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-6,7-dihydro-1H-pyrano[4,3-b]pyrrol-4-one has a molecular weight of 588.11 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3,3-dimethylazetidin-2-yl]ethynyl]-4-pyridinyl]-6,7-dihydro-1H-pyrano[4,3-b]pyrrol-4-one is sourced from PubChem (CID 165135889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).