N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3-methoxypyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide

C29H33Cl2N5O5 — CID 135180552

About N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3-methoxypyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide

N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3-methoxypyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 135180552) has the molecular formula C29H33Cl2N5O5 and a molecular weight of 602.52 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3-methoxypyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3-methoxypyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide
• PubChem CID: 135180552
• Molecular Formula: C29H33Cl2N5O5
• Molecular Weight: 602.52 g/mol
• Exact Mass: 601.19
• IUPAC Name: N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3-methoxypyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCOC[C@H]1Nc1cc2c(N3CCC(OC)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C29H33Cl2N5O5/c1-5-25(37)34-19-7-9-41-15-21(19)33-24-11-18-16(13-32-24)10-20(35-29(18)36-8-6-17(14-36)38-2)26-27(30)22(39-3)12-23(40-4)28(26)31/h5,10-13,17,19,21H,1,6-9,14-15H2,2-4H3,(H,32,33)(H,34,37)/t17?,19-,21+/m0/s1
• InChIKey: NASHYINDPMXSNU-QJUSXVFHSA-N
• XLogP: 4.72
• TPSA: 107.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.52
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3-methoxypyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide?

The IUPAC name of N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3-methoxypyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide (CID 135180552) is N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3-methoxypyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide.

What is the SMILES notation for N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3-methoxypyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide?

The canonical SMILES for N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3-methoxypyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCOC[C@H]1Nc1cc2c(N3CCC(OC)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.

What is the InChIKey of N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3-methoxypyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide?

The InChIKey is NASHYINDPMXSNU-QJUSXVFHSA-N. The full InChI is InChI=1S/C29H33Cl2N5O5/c1-5-25(37)34-19-7-9-41-15-21(19)33-24-11-18-16(13-32-24)10-20(35-29(18)36-8-6-17(14-36)38-2)26-27(30)22(39-3)12-23(40-4)28(26)31/h5,10-13,17,19,21H,1,6-9,14-15H2,2-4H3,(H,32,33)(H,34,37)/t17?,19-,21+/m0/s1.

What are the key properties of N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3-methoxypyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide?

N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3-methoxypyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 602.52 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(3-methoxypyrrolidin-1-yl)-2,6-naphthyridin-3-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 135180552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).