(2S)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

C36H47N7O3 — CID 57404535

IUPAC(2S)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
SMILESCc1cc(C[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C36H47N7O3/c1-25-19-26(21-29-23-37-39-34(25)29)20-28(35(45)42-17-9-30(10-18-42)40-13-5-2-6-14-40)22-33(44)41-15-11-31(12-16-41)43-24-27-7-3-4-8-32(27)38-36(43)46/h3-4,7-8,19,21,23,28,30-31H,2,5-6,9-18,20,22,24H2,1H3,(H,37,39)(H,38,46)/t28-/m0/s1
InChIKeyBIXIUWBEHSVRHZ-NDEPHWFRSA-N
MW625.82 g/mol
LogP4.94
Rot. Bonds7

About (2S)-2-[(7-methyl-1H-indazol-5-yl)methyl]-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-[(7-methyl-1H-indazol-5-yl)methyl]-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 57404535) has the molecular formula C36H47N7O3 and a molecular weight of 625.82 g/mol. Its IUPAC name is (2S)-2-[(7-methyl-1H-indazol-5-yl)methyl]-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-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
PubChem CID57404535
Molecular FormulaC36H47N7O3
Molecular Weight625.82 g/mol
Exact Mass625.37
IUPAC Name(2S)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
SMILESCc1cc(C[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C36H47N7O3/c1-25-19-26(21-29-23-37-39-34(25)29)20-28(35(45)42-17-9-30(10-18-42)40-13-5-2-6-14-40)22-33(44)41-15-11-31(12-16-41)43-24-27-7-3-4-8-32(27)38-36(43)46/h3-4,7-8,19,21,23,28,30-31H,2,5-6,9-18,20,22,24H2,1H3,(H,37,39)(H,38,46)/t28-/m0/s1
InChIKeyBIXIUWBEHSVRHZ-NDEPHWFRSA-N
XLogP4.94
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.82
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-methyl-1H-indazol-5-yl)methyl]-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-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (CID 57404535) is (2S)-2-[(7-methyl-1H-indazol-5-yl)methyl]-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-[(7-methyl-1H-indazol-5-yl)methyl]-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-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is Cc1cc(C[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12.
What is the InChIKey of (2S)-2-[(7-methyl-1H-indazol-5-yl)methyl]-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 BIXIUWBEHSVRHZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H47N7O3/c1-25-19-26(21-29-23-37-39-34(25)29)20-28(35(45)42-17-9-30(10-18-42)40-13-5-2-6-14-40)22-33(44)41-15-11-31(12-16-41)43-24-27-7-3-4-8-32(27)38-36(43)46/h3-4,7-8,19,21,23,28,30-31H,2,5-6,9-18,20,22,24H2,1H3,(H,37,39)(H,38,46)/t28-/m0/s1.
What are the key properties of (2S)-2-[(7-methyl-1H-indazol-5-yl)methyl]-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-[(7-methyl-1H-indazol-5-yl)methyl]-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 625.82 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-methyl-1H-indazol-5-yl)methyl]-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 57404535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).