(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane

C37H53N7O5S — CID 160815218

About (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane

(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane (PubChem CID 160815218) has the molecular formula C37H53N7O5S and a molecular weight of 707.94 g/mol. Its IUPAC name is (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane.

Molecular Properties

• Compound Name: (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane
• PubChem CID: 160815218
• Molecular Formula: C37H53N7O5S
• Molecular Weight: 707.94 g/mol
• Exact Mass: 707.38
• IUPAC Name: (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane
• SMILES: CC(=O)N1CCC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4c(ccc(OCc5ocnc5C)c4C)C3)cc(N3CCN(C)CC3)n2)CC1.S
• InChI: InChI=1S/C37H51N7O5.H2S/c1-25-32-11-12-42(21-28(32)5-8-34(25)48-23-35-26(2)38-24-49-35)22-31(46)6-7-33(47)29-19-36(39-30-9-13-43(14-10-30)27(3)45)40-37(20-29)44-17-15-41(4)16-18-44;/h5,8,19-20,24,30-31,46H,6-7,9-18,21-23H2,1-4H3,(H,39,40);1H2/t31-;/m0./s1
• InChIKey: SEUVKDWKBIGYLZ-YNMZEGNTSA-N
• XLogP: 3.93
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.94
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane?

The IUPAC name of (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane (CID 160815218) is (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane.

What is the SMILES notation for (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane?

The canonical SMILES for (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane is CC(=O)N1CCC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4c(ccc(OCc5ocnc5C)c4C)C3)cc(N3CCN(C)CC3)n2)CC1.S.

What is the InChIKey of (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane?

The InChIKey is SEUVKDWKBIGYLZ-YNMZEGNTSA-N. The full InChI is InChI=1S/C37H51N7O5.H2S/c1-25-32-11-12-42(21-28(32)5-8-34(25)48-23-35-26(2)38-24-49-35)22-31(46)6-7-33(47)29-19-36(39-30-9-13-43(14-10-30)27(3)45)40-37(20-29)44-17-15-41(4)16-18-44;/h5,8,19-20,24,30-31,46H,6-7,9-18,21-23H2,1-4H3,(H,39,40);1H2/t31-;/m0./s1.

What are the key properties of (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane?

(4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane has a molecular weight of 707.94 g/mol, XLogP of 3.93, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[2-[(1-acetylpiperidin-4-yl)amino]-6-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-hydroxy-5-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one;sulfane is sourced from PubChem (CID 160815218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).