1-[(3S,4S)-1-acetyl-4-[[5-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]but-3-en-2-one

C30H33Cl2N5O4 — CID 159338959

About 1-[(3S,4S)-1-acetyl-4-[[5-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]but-3-en-2-one

1-[(3S,4S)-1-acetyl-4-[[5-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]but-3-en-2-one (PubChem CID 159338959) has the molecular formula C30H33Cl2N5O4 and a molecular weight of 598.53 g/mol. Its IUPAC name is 1-[(3S,4S)-1-acetyl-4-[[5-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(3S,4S)-1-acetyl-4-[[5-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]but-3-en-2-one
• PubChem CID: 159338959
• Molecular Formula: C30H33Cl2N5O4
• Molecular Weight: 598.53 g/mol
• Exact Mass: 597.19
• IUPAC Name: 1-[(3S,4S)-1-acetyl-4-[[5-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1CN(C(C)=O)C[C@H]1Nc1cc2c(NCC3CC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C30H33Cl2N5O4/c1-5-20(39)8-19-14-37(16(2)38)15-23(19)35-26-10-21-18(13-33-26)9-22(36-30(21)34-12-17-6-7-17)27-28(31)24(40-3)11-25(41-4)29(27)32/h5,9-11,13,17,19,23H,1,6-8,12,14-15H2,2-4H3,(H,33,35)(H,34,36)/t19-,23+/m0/s1
• InChIKey: LFWYTSYQBYAWGA-WMZHIEFXSA-N
• XLogP: 5.85
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.53
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-1-acetyl-4-[[5-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]but-3-en-2-one?

The IUPAC name of 1-[(3S,4S)-1-acetyl-4-[[5-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]but-3-en-2-one (CID 159338959) is 1-[(3S,4S)-1-acetyl-4-[[5-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]but-3-en-2-one.

What is the SMILES notation for 1-[(3S,4S)-1-acetyl-4-[[5-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]but-3-en-2-one?

The canonical SMILES for 1-[(3S,4S)-1-acetyl-4-[[5-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]but-3-en-2-one is C=CC(=O)C[C@H]1CN(C(C)=O)C[C@H]1Nc1cc2c(NCC3CC3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.

What is the InChIKey of 1-[(3S,4S)-1-acetyl-4-[[5-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]but-3-en-2-one?

The InChIKey is LFWYTSYQBYAWGA-WMZHIEFXSA-N. The full InChI is InChI=1S/C30H33Cl2N5O4/c1-5-20(39)8-19-14-37(16(2)38)15-23(19)35-26-10-21-18(13-33-26)9-22(36-30(21)34-12-17-6-7-17)27-28(31)24(40-3)11-25(41-4)29(27)32/h5,9-11,13,17,19,23H,1,6-8,12,14-15H2,2-4H3,(H,33,35)(H,34,36)/t19-,23+/m0/s1.

What are the key properties of 1-[(3S,4S)-1-acetyl-4-[[5-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]but-3-en-2-one?

1-[(3S,4S)-1-acetyl-4-[[5-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]but-3-en-2-one has a molecular weight of 598.53 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-1-acetyl-4-[[5-(cyclopropylmethylamino)-7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]but-3-en-2-one is sourced from PubChem (CID 159338959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).