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

C29H30N6O3 — CID 91072904

IUPACpyridin-3-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)Oc1cccnc1
InChIInChI=1S/C29H30N6O3/c1-3-29(22-13-19(2)26-21(14-22)16-31-33-26)15-23(34-18-20-7-4-5-9-25(20)32-27(34)36)10-12-35(29)28(37)38-24-8-6-11-30-17-24/h4-9,11,13-14,16-17,23H,3,10,12,15,18H2,1-2H3,(H,31,33)(H,32,36)
InChIKeyXXGIFEDUZFHMON-UHFFFAOYSA-N
MW510.60 g/mol
LogP5.58
Rot. Bonds4

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

pyridin-3-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 91072904) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is pyridin-3-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
PubChem CID91072904
Molecular FormulaC29H30N6O3
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC Namepyridin-3-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)Oc1cccnc1
InChIInChI=1S/C29H30N6O3/c1-3-29(22-13-19(2)26-21(14-22)16-31-33-26)15-23(34-18-20-7-4-5-9-25(20)32-27(34)36)10-12-35(29)28(37)38-24-8-6-11-30-17-24/h4-9,11,13-14,16-17,23H,3,10,12,15,18H2,1-2H3,(H,31,33)(H,32,36)
InChIKeyXXGIFEDUZFHMON-UHFFFAOYSA-N
XLogP5.58
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-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 pyridin-3-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 91072904) is pyridin-3-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 pyridin-3-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 pyridin-3-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)Oc1cccnc1.
What is the InChIKey of pyridin-3-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
The InChIKey is XXGIFEDUZFHMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-3-29(22-13-19(2)26-21(14-22)16-31-33-26)15-23(34-18-20-7-4-5-9-25(20)32-27(34)36)10-12-35(29)28(37)38-24-8-6-11-30-17-24/h4-9,11,13-14,16-17,23H,3,10,12,15,18H2,1-2H3,(H,31,33)(H,32,36).
What are the key properties of pyridin-3-yl 2-ethyl-2-(7-methyl-1H-indazol-5-yl)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?
pyridin-3-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 510.60 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-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 91072904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).