N-[(2S)-1-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide

C38H45Br2N9O6 — CID 135347360

IUPACN-[(2S)-1-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
SMILESNC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)N(C(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12)[C@H](CC1CCNCC1)C(=O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C38H45Br2N9O6/c39-28-20-25(21-29(40)32(28)50)23-30(33(41)51)49(37(54)48-14-7-38(8-15-48)27-2-1-9-44-34(27)45-36(53)55-38)31(22-24-3-10-42-11-4-24)35(52)47-18-16-46(17-19-47)26-5-12-43-13-6-26/h1-2,5-6,9,12-13,20-21,24,30-31,42,50H,3-4,7-8,10-11,14-19,22-23H2,(H2,41,51)(H,44,45,53)/t30-,31+/m0/s1
InChIKeyQKXNRRJLMFKLAC-IOWSJCHKSA-N
MW883.64 g/mol
LogP4.19
Rot. Bonds9

About N-[(2S)-1-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide

N-[(2S)-1-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide (PubChem CID 135347360) has the molecular formula C38H45Br2N9O6 and a molecular weight of 883.64 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
PubChem CID135347360
Molecular FormulaC38H45Br2N9O6
Molecular Weight883.64 g/mol
Exact Mass881.19
IUPAC NameN-[(2S)-1-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
SMILESNC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)N(C(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12)[C@H](CC1CCNCC1)C(=O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C38H45Br2N9O6/c39-28-20-25(21-29(40)32(28)50)23-30(33(41)51)49(37(54)48-14-7-38(8-15-48)27-2-1-9-44-34(27)45-36(53)55-38)31(22-24-3-10-42-11-4-24)35(52)47-18-16-46(17-19-47)26-5-12-43-13-6-26/h1-2,5-6,9,12-13,20-21,24,30-31,42,50H,3-4,7-8,10-11,14-19,22-23H2,(H2,41,51)(H,44,45,53)/t30-,31+/m0/s1
InChIKeyQKXNRRJLMFKLAC-IOWSJCHKSA-N
XLogP4.19
TPSA186.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500883.64
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[(2S)-1-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide with MolForge

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Related Compounds

N-[(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 135347330
2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-N-[1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]propanamide;4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbaldehyde
CID 142441114
(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide
CID 159725875
[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
CID 159260480
(2R)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 22945578
[1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl] 2-piperidin-4-ylacetate;hydrochloride
CID 67706422
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carboxamide
CID 22945362
N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 11721849
1'-tert-butylspiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
CID 59165789
benzyl N-[(5S)-5-[[(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate
CID 57027322
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 22945358
(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide;(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-[4-(2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)piperidin-1-yl]butanamide;(2S)-N-[(2S)-3-(1-ethylpiperidin-4-yl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanamide;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide
CID 159725873

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide (CID 135347360) is N-[(2S)-1-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide is NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)N(C(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12)[C@H](CC1CCNCC1)C(=O)N1CCN(c2ccncc2)CC1.
What is the InChIKey of N-[(2S)-1-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide?
The InChIKey is QKXNRRJLMFKLAC-IOWSJCHKSA-N. The full InChI is InChI=1S/C38H45Br2N9O6/c39-28-20-25(21-29(40)32(28)50)23-30(33(41)51)49(37(54)48-14-7-38(8-15-48)27-2-1-9-44-34(27)45-36(53)55-38)31(22-24-3-10-42-11-4-24)35(52)47-18-16-46(17-19-47)26-5-12-43-13-6-26/h1-2,5-6,9,12-13,20-21,24,30-31,42,50H,3-4,7-8,10-11,14-19,22-23H2,(H2,41,51)(H,44,45,53)/t30-,31+/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide?
N-[(2S)-1-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide has a molecular weight of 883.64 g/mol, XLogP of 4.19, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 135347360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).