N-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethane;formaldehyde;N-(5-methyl-1,3-thiazol-2-yl)acetamide

C35H53N5O5S — CID 142096389

About N-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethane;formaldehyde;N-(5-methyl-1,3-thiazol-2-yl)acetamide

N-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethane;formaldehyde;N-(5-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 142096389) has the molecular formula C35H53N5O5S and a molecular weight of 655.91 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethane;formaldehyde;N-(5-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethane;formaldehyde;N-(5-methyl-1,3-thiazol-2-yl)acetamide
• PubChem CID: 142096389
• Molecular Formula: C35H53N5O5S
• Molecular Weight: 655.91 g/mol
• Exact Mass: 655.38
• IUPAC Name: N-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethane;formaldehyde;N-(5-methyl-1,3-thiazol-2-yl)acetamide
• SMILES: C=O.C=O.CC.CC(=O)Nc1ncc(C)s1.CC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C)C(C)C
• InChI: InChI=1S/C25H35N3O2.C6H8N2OS.C2H6.2CH2O/c1-18(2)28(19(3)4)16-14-26-25(29)24-23-12-11-22(17-20(23)13-15-27(24)5)30-21-9-7-6-8-10-21;1-4-3-7-6(10-4)8-5(2)9;3*1-2/h6-12,17-19,24H,13-16H2,1-5H3,(H,26,29);3H,1-2H3,(H,7,8,9);1-2H3;2*1H2
• InChIKey: WUXWUVRGBZUGDQ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.91
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethane;formaldehyde;N-(5-methyl-1,3-thiazol-2-yl)acetamide?

The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethane;formaldehyde;N-(5-methyl-1,3-thiazol-2-yl)acetamide (CID 142096389) is N-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethane;formaldehyde;N-(5-methyl-1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethane;formaldehyde;N-(5-methyl-1,3-thiazol-2-yl)acetamide?

The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethane;formaldehyde;N-(5-methyl-1,3-thiazol-2-yl)acetamide is C=O.C=O.CC.CC(=O)Nc1ncc(C)s1.CC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C)C(C)C.

What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethane;formaldehyde;N-(5-methyl-1,3-thiazol-2-yl)acetamide?

The InChIKey is WUXWUVRGBZUGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2.C6H8N2OS.C2H6.2CH2O/c1-18(2)28(19(3)4)16-14-26-25(29)24-23-12-11-22(17-20(23)13-15-27(24)5)30-21-9-7-6-8-10-21;1-4-3-7-6(10-4)8-5(2)9;3*1-2/h6-12,17-19,24H,13-16H2,1-5H3,(H,26,29);3H,1-2H3,(H,7,8,9);1-2H3;2*1H2.

What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethane;formaldehyde;N-(5-methyl-1,3-thiazol-2-yl)acetamide?

N-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethane;formaldehyde;N-(5-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 655.91 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide;ethane;formaldehyde;N-(5-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 142096389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).