1-[4-[(2S)-4-[[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]cyclopropan-1-ol

C37H40N4O5S — CID 90065391

About 1-[4-[(2S)-4-[[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]cyclopropan-1-ol

1-[4-[(2S)-4-[[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]cyclopropan-1-ol (PubChem CID 90065391) has the molecular formula C37H40N4O5S and a molecular weight of 652.82 g/mol. Its IUPAC name is 1-[4-[(2S)-4-[[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]cyclopropan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[(2S)-4-[[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]cyclopropan-1-ol
• PubChem CID: 90065391
• Molecular Formula: C37H40N4O5S
• Molecular Weight: 652.82 g/mol
• Exact Mass: 652.27
• IUPAC Name: 1-[4-[(2S)-4-[[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]cyclopropan-1-ol
• SMILES: CC#C[C@H]1CN(S(=O)(=O)c2ccc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)nc2)CCN1c1ccc(C2(O)CC2)cc1
• InChI: InChI=1S/C37H40N4O5S/c1-4-5-32-27-40(22-23-41(32)31-12-10-30(11-13-31)37(42)20-21-37)47(43,44)35-18-19-36(38-24-35)39(25-28-6-14-33(45-2)15-7-28)26-29-8-16-34(46-3)17-9-29/h6-19,24,32,42H,20-23,25-27H2,1-3H3/t32-/m0/s1
• InChIKey: JBAIYQGCMVUGQK-YTTGMZPUSA-N
• XLogP: 5.19
• TPSA: 95.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.82
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-4-[[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]cyclopropan-1-ol?

The IUPAC name of 1-[4-[(2S)-4-[[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]cyclopropan-1-ol (CID 90065391) is 1-[4-[(2S)-4-[[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]cyclopropan-1-ol.

What is the SMILES notation for 1-[4-[(2S)-4-[[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]cyclopropan-1-ol?

The canonical SMILES for 1-[4-[(2S)-4-[[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]cyclopropan-1-ol is CC#C[C@H]1CN(S(=O)(=O)c2ccc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)nc2)CCN1c1ccc(C2(O)CC2)cc1.

What is the InChIKey of 1-[4-[(2S)-4-[[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]cyclopropan-1-ol?

The InChIKey is JBAIYQGCMVUGQK-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H40N4O5S/c1-4-5-32-27-40(22-23-41(32)31-12-10-30(11-13-31)37(42)20-21-37)47(43,44)35-18-19-36(38-24-35)39(25-28-6-14-33(45-2)15-7-28)26-29-8-16-34(46-3)17-9-29/h6-19,24,32,42H,20-23,25-27H2,1-3H3/t32-/m0/s1.

What are the key properties of 1-[4-[(2S)-4-[[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]cyclopropan-1-ol?

1-[4-[(2S)-4-[[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]cyclopropan-1-ol has a molecular weight of 652.82 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2S)-4-[[6-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]cyclopropan-1-ol is sourced from PubChem (CID 90065391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).