2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

C35H45N7O3 — CID 11169454

IUPAC2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
SMILESCc1cc(CC(CC(=O)N2CCC3(CC2)NC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C35H45N7O3/c1-24-19-25(21-27-23-36-39-32(24)27)20-26(33(44)42-15-9-28(10-16-42)40-13-5-2-6-14-40)22-31(43)41-17-11-35(12-18-41)29-7-3-4-8-30(29)37-34(45)38-35/h3-4,7-8,19,21,23,26,28H,2,5-6,9-18,20,22H2,1H3,(H,36,39)(H2,37,38,45)
InChIKeyVNEIOMNDWZJGGI-UHFFFAOYSA-N
MW611.79 g/mol
LogP4.55
Rot. Bonds6

About 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (PubChem CID 11169454) has the molecular formula C35H45N7O3 and a molecular weight of 611.79 g/mol. Its IUPAC name is 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
PubChem CID11169454
Molecular FormulaC35H45N7O3
Molecular Weight611.79 g/mol
Exact Mass611.36
IUPAC Name2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
SMILESCc1cc(CC(CC(=O)N2CCC3(CC2)NC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C35H45N7O3/c1-24-19-25(21-27-23-36-39-32(24)27)20-26(33(44)42-15-9-28(10-16-42)40-13-5-2-6-14-40)22-31(43)41-17-11-35(12-18-41)29-7-3-4-8-30(29)37-34(45)38-35/h3-4,7-8,19,21,23,26,28H,2,5-6,9-18,20,22H2,1H3,(H,36,39)(H2,37,38,45)
InChIKeyVNEIOMNDWZJGGI-UHFFFAOYSA-N
XLogP4.55
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.79
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?
The IUPAC name of 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (CID 11169454) is 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione.
What is the SMILES notation for 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?
The canonical SMILES for 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is Cc1cc(CC(CC(=O)N2CCC3(CC2)NC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12.
What is the InChIKey of 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?
The InChIKey is VNEIOMNDWZJGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7O3/c1-24-19-25(21-27-23-36-39-32(24)27)20-26(33(44)42-15-9-28(10-16-42)40-13-5-2-6-14-40)22-31(43)41-17-11-35(12-18-41)29-7-3-4-8-30(29)37-34(45)38-35/h3-4,7-8,19,21,23,26,28H,2,5-6,9-18,20,22H2,1H3,(H,36,39)(H2,37,38,45).
What are the key properties of 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?
2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione has a molecular weight of 611.79 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 11169454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).