(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid

C23H24N6O5 — CID 129072527

IUPAC(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid
SMILESCc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc23)C(=O)O)cc2cn[nH]c12
InChIInChI=1S/C23H24N6O5/c1-13-9-14(10-15-12-25-28-18(13)15)11-17(20(30)31)26-21(32)29-7-4-23(5-8-29)16-3-2-6-24-19(16)27-22(33)34-23/h2-3,6,9-10,12,17H,4-5,7-8,11H2,1H3,(H,25,28)(H,26,32)(H,30,31)(H,24,27,33)/t17-/m1/s1
InChIKeyNRDLKBCKRBBDHD-QGZVFWFLSA-N
MW464.48 g/mol
LogP2.53
Rot. Bonds4

About (2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid

(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid (PubChem CID 129072527) has the molecular formula C23H24N6O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is (2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid
PubChem CID129072527
Molecular FormulaC23H24N6O5
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid
SMILESCc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc23)C(=O)O)cc2cn[nH]c12
InChIInChI=1S/C23H24N6O5/c1-13-9-14(10-15-12-25-28-18(13)15)11-17(20(30)31)26-21(32)29-7-4-23(5-8-29)16-3-2-6-24-19(16)27-22(33)34-23/h2-3,6,9-10,12,17H,4-5,7-8,11H2,1H3,(H,25,28)(H,26,32)(H,30,31)(H,24,27,33)/t17-/m1/s1
InChIKeyNRDLKBCKRBBDHD-QGZVFWFLSA-N
XLogP2.53
TPSA149.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

Htl-0022562
CID 129072557
N-[(7S)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
CID 24989055
1'-[2-[(7R)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
CID 24989421
N-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
CID 66686222
1'-[2-[4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
CID 66686609
N-[4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
CID 66686789
1'-[2-[4-methyl-7-oxo-8-(2,2,2-trifluoroethyl)-6,9-dihydro-3H-pyrazolo[5,4-h]isoquinolin-6-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
CID 71084486
N-[(7R)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
CID 71084487
1'-[2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
CID 71084491
N-[4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
CID 74380830
(2S)-2-(1H-indazole-5-carbonylamino)-2-(phenylmethoxycarbonylamino)-6-(pyridin-2-ylamino)hexanoic acid;2,2,2-trifluoroacetic acid
CID 88345863
(2S)-3-(1H-indazol-5-yl)-2-isocyanato-2-(2-methylpropoxycarbonylamino)-6-(pyridin-2-ylamino)hexanoic acid;2,2,2-trifluoroacetic acid
CID 88345927

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid?
The IUPAC name of (2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid (CID 129072527) is (2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid is Cc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc23)C(=O)O)cc2cn[nH]c12.
What is the InChIKey of (2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid?
The InChIKey is NRDLKBCKRBBDHD-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24N6O5/c1-13-9-14(10-15-12-25-28-18(13)15)11-17(20(30)31)26-21(32)29-7-4-23(5-8-29)16-3-2-6-24-19(16)27-22(33)34-23/h2-3,6,9-10,12,17H,4-5,7-8,11H2,1H3,(H,25,28)(H,26,32)(H,30,31)(H,24,27,33)/t17-/m1/s1.
What are the key properties of (2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid?
(2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid has a molecular weight of 464.48 g/mol, XLogP of 2.53, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(7-methyl-1H-indazol-5-yl)-2-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]propanoic acid is sourced from PubChem (CID 129072527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).