quinolin-2-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

C33H32N6O3 — CID 91280827

IUPACquinolin-2-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCCC1(c2cc(C)c3[nH]ncc3c2)CC(N2Cc3ccccc3NC2=O)CCN1C(=O)Oc1ccc2ccccc2n1
InChIInChI=1S/C33H32N6O3/c1-3-33(25-16-21(2)30-24(17-25)19-34-37-30)18-26(38-20-23-9-5-7-11-28(23)36-31(38)40)14-15-39(33)32(41)42-29-13-12-22-8-4-6-10-27(22)35-29/h4-13,16-17,19,26H,3,14-15,18,20H2,1-2H3,(H,34,37)(H,36,40)
InChIKeyUUWDHEXFUQGXBQ-UHFFFAOYSA-N
MW560.66 g/mol
LogP6.74
Rot. Bonds4

About quinolin-2-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

quinolin-2-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 91280827) has the molecular formula C33H32N6O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is quinolin-2-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namequinolin-2-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
PubChem CID91280827
Molecular FormulaC33H32N6O3
Molecular Weight560.66 g/mol
Exact Mass560.25
IUPAC Namequinolin-2-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
SMILESCCC1(c2cc(C)c3[nH]ncc3c2)CC(N2Cc3ccccc3NC2=O)CCN1C(=O)Oc1ccc2ccccc2n1
InChIInChI=1S/C33H32N6O3/c1-3-33(25-16-21(2)30-24(17-25)19-34-37-30)18-26(38-20-23-9-5-7-11-28(23)36-31(38)40)14-15-39(33)32(41)42-29-13-12-22-8-4-6-10-27(22)35-29/h4-13,16-17,19,26H,3,14-15,18,20H2,1-2H3,(H,34,37)(H,36,40)
InChIKeyUUWDHEXFUQGXBQ-UHFFFAOYSA-N
XLogP6.74
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of quinolin-2-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of quinolin-2-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 91280827) is quinolin-2-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for quinolin-2-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for quinolin-2-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is CCC1(c2cc(C)c3[nH]ncc3c2)CC(N2Cc3ccccc3NC2=O)CCN1C(=O)Oc1ccc2ccccc2n1.
What is the InChIKey of quinolin-2-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The InChIKey is UUWDHEXFUQGXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O3/c1-3-33(25-16-21(2)30-24(17-25)19-34-37-30)18-26(38-20-23-9-5-7-11-28(23)36-31(38)40)14-15-39(33)32(41)42-29-13-12-22-8-4-6-10-27(22)35-29/h4-13,16-17,19,26H,3,14-15,18,20H2,1-2H3,(H,34,37)(H,36,40).
What are the key properties of quinolin-2-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
quinolin-2-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 560.66 g/mol, XLogP of 6.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-2-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 91280827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).