5,6-dimethyl-4-[5-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-prop-2-enoylpiperazin-1-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1,3-dihydrobenzimidazol-2-one

C30H39N7O3 — CID 155124625

About 5,6-dimethyl-4-[5-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-prop-2-enoylpiperazin-1-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1,3-dihydrobenzimidazol-2-one

5,6-dimethyl-4-[5-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-prop-2-enoylpiperazin-1-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 155124625) has the molecular formula C30H39N7O3 and a molecular weight of 545.69 g/mol. Its IUPAC name is 5,6-dimethyl-4-[5-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-prop-2-enoylpiperazin-1-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

• Compound Name: 5,6-dimethyl-4-[5-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-prop-2-enoylpiperazin-1-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1,3-dihydrobenzimidazol-2-one
• PubChem CID: 155124625
• Molecular Formula: C30H39N7O3
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.31
• IUPAC Name: 5,6-dimethyl-4-[5-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-prop-2-enoylpiperazin-1-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1,3-dihydrobenzimidazol-2-one
• SMILES: C=CC(=O)N1CCN(c2cncc3c2CCN(c2c(C)c(C)cc4[nH]c(=O)[nH]c24)C3)C(OC[C@@H]2CCCN2C)C1
• InChI: InChI=1S/C30H39N7O3/c1-5-26(38)35-11-12-37(27(17-35)40-18-22-7-6-9-34(22)4)25-15-31-14-21-16-36(10-8-23(21)25)29-20(3)19(2)13-24-28(29)33-30(39)32-24/h5,13-15,22,27H,1,6-12,16-18H2,2-4H3,(H2,32,33,39)/t22-,27?/m0/s1
• InChIKey: AGXFIWQLDVAOJD-YMQLSTQVSA-N
• XLogP: 2.70
• TPSA: 100.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4-[5-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-prop-2-enoylpiperazin-1-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1,3-dihydrobenzimidazol-2-one?

The IUPAC name of 5,6-dimethyl-4-[5-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-prop-2-enoylpiperazin-1-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1,3-dihydrobenzimidazol-2-one (CID 155124625) is 5,6-dimethyl-4-[5-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-prop-2-enoylpiperazin-1-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1,3-dihydrobenzimidazol-2-one.

What is the SMILES notation for 5,6-dimethyl-4-[5-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-prop-2-enoylpiperazin-1-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1,3-dihydrobenzimidazol-2-one?

The canonical SMILES for 5,6-dimethyl-4-[5-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-prop-2-enoylpiperazin-1-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1,3-dihydrobenzimidazol-2-one is C=CC(=O)N1CCN(c2cncc3c2CCN(c2c(C)c(C)cc4[nH]c(=O)[nH]c24)C3)C(OC[C@@H]2CCCN2C)C1.

What is the InChIKey of 5,6-dimethyl-4-[5-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-prop-2-enoylpiperazin-1-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1,3-dihydrobenzimidazol-2-one?

The InChIKey is AGXFIWQLDVAOJD-YMQLSTQVSA-N. The full InChI is InChI=1S/C30H39N7O3/c1-5-26(38)35-11-12-37(27(17-35)40-18-22-7-6-9-34(22)4)25-15-31-14-21-16-36(10-8-23(21)25)29-20(3)19(2)13-24-28(29)33-30(39)32-24/h5,13-15,22,27H,1,6-12,16-18H2,2-4H3,(H2,32,33,39)/t22-,27?/m0/s1.

What are the key properties of 5,6-dimethyl-4-[5-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-prop-2-enoylpiperazin-1-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1,3-dihydrobenzimidazol-2-one?

5,6-dimethyl-4-[5-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-prop-2-enoylpiperazin-1-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 545.69 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dimethyl-4-[5-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-prop-2-enoylpiperazin-1-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 155124625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).