N-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

C37H49FN8O3 — CID 11490845

IUPACN-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESCCc1cc(CC(NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2c(C)[nH]nc12
InChIInChI=1S/C37H49FN8O3/c1-3-26-20-25(21-30-24(2)41-42-33(26)30)22-32(35(47)44-16-10-28(11-17-44)43-14-5-4-6-15-43)39-36(48)45-18-12-29(13-19-45)46-23-27-8-7-9-31(38)34(27)40-37(46)49/h7-9,20-21,28-29,32H,3-6,10-19,22-23H2,1-2H3,(H,39,48)(H,40,49)(H,41,42)
InChIKeyBEBGTDVRQCSMIR-UHFFFAOYSA-N
MW672.85 g/mol
LogP5.18
Rot. Bonds7

About N-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

N-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 11490845) has the molecular formula C37H49FN8O3 and a molecular weight of 672.85 g/mol. Its IUPAC name is N-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
PubChem CID11490845
Molecular FormulaC37H49FN8O3
Molecular Weight672.85 g/mol
Exact Mass672.39
IUPAC NameN-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESCCc1cc(CC(NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2c(C)[nH]nc12
InChIInChI=1S/C37H49FN8O3/c1-3-26-20-25(21-30-24(2)41-42-33(26)30)22-32(35(47)44-16-10-28(11-17-44)43-14-5-4-6-15-43)39-36(48)45-18-12-29(13-19-45)46-23-27-8-7-9-31(38)34(27)40-37(46)49/h7-9,20-21,28-29,32H,3-6,10-19,22-23H2,1-2H3,(H,39,48)(H,40,49)(H,41,42)
InChIKeyBEBGTDVRQCSMIR-UHFFFAOYSA-N
XLogP5.18
TPSA116.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.85
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide with MolForge

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Related Compounds

N-[3-(3,7-dimethyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 58901615
N-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-2-oxospiro[1,3-dihydroquinazoline-4,4'-piperidine]-1'-carboxamide
CID 24756856
2-[[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-2H-benzotriazol-5-yl)propanoic acid
CID 68685015
N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 10077700
(2R)-4-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[(7-methyl-1H-indazol-5-yl)methyl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 70695974
[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 11599913
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 22945375
N-[3-(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11319822
N-[(2R)-3-(1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 24863333
4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(6-oxo-1H-pyridin-3-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 24863325
N-[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 59814612
N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 59814621

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 11490845) is N-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is CCc1cc(CC(NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2c(C)[nH]nc12.
What is the InChIKey of N-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The InChIKey is BEBGTDVRQCSMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49FN8O3/c1-3-26-20-25(21-30-24(2)41-42-33(26)30)22-32(35(47)44-16-10-28(11-17-44)43-14-5-4-6-15-43)39-36(48)45-18-12-29(13-19-45)46-23-27-8-7-9-31(38)34(27)40-37(46)49/h7-9,20-21,28-29,32H,3-6,10-19,22-23H2,1-2H3,(H,39,48)(H,40,49)(H,41,42).
What are the key properties of N-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
N-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 672.85 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11490845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).