(2S)-2-(1H-indol-5-ylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

C35H45N7O3 — CID 58864479

About (2S)-2-(1H-indol-5-ylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

(2S)-2-(1H-indol-5-ylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (PubChem CID 58864479) has the molecular formula C35H45N7O3 and a molecular weight of 611.79 g/mol. Its IUPAC name is (2S)-2-(1H-indol-5-ylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-(1H-indol-5-ylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
• PubChem CID: 58864479
• Molecular Formula: C35H45N7O3
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.36
• IUPAC Name: (2S)-2-(1H-indol-5-ylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
• SMILES: O=C(C[C@H](Nc1ccc2[nH]ccc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C35H45N7O3/c43-33(40-18-13-29(14-19-40)42-24-26-6-2-3-7-31(26)38-35(42)45)23-32(37-27-8-9-30-25(22-27)10-15-36-30)34(44)41-20-11-28(12-21-41)39-16-4-1-5-17-39/h2-3,6-10,15,22,28-29,32,36-37H,1,4-5,11-14,16-21,23-24H2,(H,38,45)/t32-/m0/s1
• InChIKey: ANADBRAXSNZKAI-YTTGMZPUSA-N
• XLogP: 4.85
• TPSA: 104.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-indol-5-ylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?

The IUPAC name of (2S)-2-(1H-indol-5-ylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (CID 58864479) is (2S)-2-(1H-indol-5-ylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione.

What is the SMILES notation for (2S)-2-(1H-indol-5-ylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?

The canonical SMILES for (2S)-2-(1H-indol-5-ylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is O=C(C[C@H](Nc1ccc2[nH]ccc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1.

What is the InChIKey of (2S)-2-(1H-indol-5-ylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?

The InChIKey is ANADBRAXSNZKAI-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H45N7O3/c43-33(40-18-13-29(14-19-40)42-24-26-6-2-3-7-31(26)38-35(42)45)23-32(37-27-8-9-30-25(22-27)10-15-36-30)34(44)41-20-11-28(12-21-41)39-16-4-1-5-17-39/h2-3,6-10,15,22,28-29,32,36-37H,1,4-5,11-14,16-21,23-24H2,(H,38,45)/t32-/m0/s1.

What are the key properties of (2S)-2-(1H-indol-5-ylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?

(2S)-2-(1H-indol-5-ylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione has a molecular weight of 611.79 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1H-indol-5-ylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 58864479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).