tert-butyl 2,2-dimethyl-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate

C33H48N6O5 — CID 170029259

IUPACtert-butyl 2,2-dimethyl-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1cc(N2CCN(C(=O)OC(C)(C)C)C(C)(C)C2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1
InChIInChI=1S/C33H48N6O5/c1-31(2,3)43-30(41)39-18-17-38(21-32(39,4)5)25-19-26(42-20-22-11-10-16-37(22)6)35-29(34-25)27-23-12-9-15-33(28(23)44-36-27)14-8-7-13-24(33)40/h19,22H,7-18,20-21H2,1-6H3/t22-,33+/m0/s1
InChIKeyVLHALMRGFDVZAN-ULKXQASOSA-N
MW608.78 g/mol
LogP5.16
Rot. Bonds5

About tert-butyl 2,2-dimethyl-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 2,2-dimethyl-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 170029259) has the molecular formula C33H48N6O5 and a molecular weight of 608.78 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID170029259
Molecular FormulaC33H48N6O5
Molecular Weight608.78 g/mol
Exact Mass608.37
IUPAC Nametert-butyl 2,2-dimethyl-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1cc(N2CCN(C(=O)OC(C)(C)C)C(C)(C)C2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1
InChIInChI=1S/C33H48N6O5/c1-31(2,3)43-30(41)39-18-17-38(21-32(39,4)5)25-19-26(42-20-22-11-10-16-37(22)6)35-29(34-25)27-23-12-9-15-33(28(23)44-36-27)14-8-7-13-24(33)40/h19,22H,7-18,20-21H2,1-6H3/t22-,33+/m0/s1
InChIKeyVLHALMRGFDVZAN-ULKXQASOSA-N
XLogP5.16
TPSA114.13 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.78
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2,2-dimethyl-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

(7S)-3-[4-imidazol-1-yl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168910820
tert-butyl 7-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 168850814
(7S)-3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(triazol-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 170029127
2'-amino-3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[4,5,6,7-tetrahydrocyclohepta[d][1,2]oxazole-8,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;ethane
CID 178105316
(7S)-3-[4-(5,8-diazaspiro[3.5]nonan-8-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168850546
3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-2'-nitrospiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile;ethane
CID 178044293
propan-2-yl N-methyl-N-[(3S)-1-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 168850957
(7S)-3-[4-(2-methylimidazol-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168850915
tert-butyl (2S)-4-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 171595586
1-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]pyrazole-3-carbonitrile
CID 168850713
(7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-(pyrimidin-4-ylamino)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168909569
3'-[4-[8a-(hydroxymethyl)-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]-5-aminospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-4-carbonitrile;ethane
CID 178044685

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate (CID 170029259) is tert-butyl 2,2-dimethyl-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate is CN1CCC[C@H]1COc1cc(N2CCN(C(=O)OC(C)(C)C)C(C)(C)C2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is VLHALMRGFDVZAN-ULKXQASOSA-N. The full InChI is InChI=1S/C33H48N6O5/c1-31(2,3)43-30(41)39-18-17-38(21-32(39,4)5)25-19-26(42-20-22-11-10-16-37(22)6)35-29(34-25)27-23-12-9-15-33(28(23)44-36-27)14-8-7-13-24(33)40/h19,22H,7-18,20-21H2,1-6H3/t22-,33+/m0/s1.
What are the key properties of tert-butyl 2,2-dimethyl-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 2,2-dimethyl-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 608.78 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170029259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).