CID 167514482

C27H43N5O9Si- — CID 167514482

IUPAC—
SMILESCC(C)(C)OC(=O)N(CC[C@H]1CN(c2cnc3c(n2)N(COCC[Si-](C)(C)C)C(=O)CO3)C(=O)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H43N5O9Si/c1-26(2,3)40-24(35)30(25(36)41-27(4,5)6)11-10-18-15-31(23(34)39-18)19-14-28-22-21(29-19)32(20(33)16-38-22)17-37-12-13-42(7,8)9/h14,18H,10-13,15-17H2,1-9H3/q-1/t18-/m0/s1
InChIKeyOAXGLHBNCBAXKP-SFHVURJKSA-N
MW609.75 g/mol
LogP4.40
Rot. Bonds9

About CID 167514482

CID 167514482 (PubChem CID 167514482) has the molecular formula C27H43N5O9Si- and a molecular weight of 609.75 g/mol.

Molecular Properties

Compound NameCID 167514482
PubChem CID167514482
Molecular FormulaC27H43N5O9Si-
Molecular Weight609.75 g/mol
Exact Mass609.28
IUPAC Name—
SMILESCC(C)(C)OC(=O)N(CC[C@H]1CN(c2cnc3c(n2)N(COCC[Si-](C)(C)C)C(=O)CO3)C(=O)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H43N5O9Si/c1-26(2,3)40-24(35)30(25(36)41-27(4,5)6)11-10-18-15-31(23(34)39-18)19-14-28-22-21(29-19)32(20(33)16-38-22)17-37-12-13-42(7,8)9/h14,18H,10-13,15-17H2,1-9H3/q-1/t18-/m0/s1
InChIKeyOAXGLHBNCBAXKP-SFHVURJKSA-N
XLogP4.40
TPSA149.93 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[2-oxo-3-[3-oxo-4-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazino[2,3-b][1,4]oxazin-6-yl]-1,3-oxazolidin-5-yl]ethyl]carbamate
CID 167514932
6-(2-oxo-5-prop-2-enyl-1,3-oxazolidin-3-yl)-4-(2-trimethylsilylethoxymethyl)pyrazino[2,3-b][1,4]oxazin-3-one
CID 156862436
tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrazino[2,3-b][1,4]oxazin-6-yl]carbamate
CID 156862561
6-[5-(2-aminoethyl)-2-hydroxy-2H-1,3,4-oxadiazol-3-yl]-4-(2-trimethylsilylethoxymethyl)pyrazino[2,3-b][1,4]oxazin-3-one
CID 174067376
tert-butyl N-[2-hydroxy-3-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]propyl]carbamate
CID 156861907
tert-butyl N-[(1S,2S)-4-chloro-2-[[2-[(5R)-2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 156862158
6-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 166759459
2-amino-N-[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanamide
CID 167514439
6-[(5R)-5-[2-[[(6S)-4-fluoro-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]methylamino]ethyl]-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one
CID 156862350
(2R)-2-amino-N-[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]-3-methoxypropanamide
CID 167514645
tert-butyl N-[1-[7-butanoyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]azetidin-3-yl]-N-methylcarbamate
CID 160650367
2-(dimethylamino)-N-[7-fluoro-2-[[2-[(5R)-2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]propanamide
CID 175552422

Frequently Asked Questions

What is the IUPAC name of CID 167514482?
The IUPAC name of CID 167514482 (CID 167514482) is not available.
What is the SMILES notation for CID 167514482?
The canonical SMILES for CID 167514482 is CC(C)(C)OC(=O)N(CC[C@H]1CN(c2cnc3c(n2)N(COCC[Si-](C)(C)C)C(=O)CO3)C(=O)O1)C(=O)OC(C)(C)C.
What is the InChIKey of CID 167514482?
The InChIKey is OAXGLHBNCBAXKP-SFHVURJKSA-N. The full InChI is InChI=1S/C27H43N5O9Si/c1-26(2,3)40-24(35)30(25(36)41-27(4,5)6)11-10-18-15-31(23(34)39-18)19-14-28-22-21(29-19)32(20(33)16-38-22)17-37-12-13-42(7,8)9/h14,18H,10-13,15-17H2,1-9H3/q-1/t18-/m0/s1.
What are the key properties of CID 167514482?
CID 167514482 has a molecular weight of 609.75 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167514482 is sourced from PubChem (CID 167514482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).