3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide

C40H44N6O4S — CID 70690001

About 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide

3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide (PubChem CID 70690001) has the molecular formula C40H44N6O4S and a molecular weight of 704.90 g/mol. Its IUPAC name is 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide
• PubChem CID: 70690001
• Molecular Formula: C40H44N6O4S
• Molecular Weight: 704.90 g/mol
• Exact Mass: 704.31
• IUPAC Name: 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide
• SMILES: CCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)n1
• InChI: InChI=1S/C40H44N6O4S/c1-3-5-21-45(22-6-4-2)40-42-20-19-37(43-40)35-18-16-31(38(47)44-51(49,50)34-17-15-28-11-7-8-13-30(28)24-34)25-36(35)39(48)46-27-32-14-10-9-12-29(32)23-33(46)26-41/h7-20,24-25,33H,3-6,21-23,26-27,41H2,1-2H3,(H,44,47)/t33-/m0/s1
• InChIKey: GEEXMHIHBQKSSJ-XIFFEERXSA-N
• XLogP: 6.35
• TPSA: 138.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.90
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide?

The IUPAC name of 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide (CID 70690001) is 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide.

What is the SMILES notation for 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide?

The canonical SMILES for 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide is CCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)n1.

What is the InChIKey of 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide?

The InChIKey is GEEXMHIHBQKSSJ-XIFFEERXSA-N. The full InChI is InChI=1S/C40H44N6O4S/c1-3-5-21-45(22-6-4-2)40-42-20-19-37(43-40)35-18-16-31(38(47)44-51(49,50)34-17-15-28-11-7-8-13-30(28)24-34)25-36(35)39(48)46-27-32-14-10-9-12-29(32)23-33(46)26-41/h7-20,24-25,33H,3-6,21-23,26-27,41H2,1-2H3,(H,44,47)/t33-/m0/s1.

What are the key properties of 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide?

3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide has a molecular weight of 704.90 g/mol, XLogP of 6.35, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[2-(dibutylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide is sourced from PubChem (CID 70690001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).