CID 90012286

C27H40N3O3Si — CID 90012286

IUPAC—
SMILESC[Si](C)OC(C1Cc2ncc(NC(=O)OC(C)(C)C)cc2N(Cc2ccccc2)C1)C(C)(C)C
InChIInChI=1S/C27H40N3O3Si/c1-26(2,3)24(33-34(7)8)20-14-22-23(30(18-20)17-19-12-10-9-11-13-19)15-21(16-28-22)29-25(31)32-27(4,5)6/h9-13,15-16,20,24H,14,17-18H2,1-8H3,(H,29,31)
InChIKeyWBJKVLBNFNPPDG-UHFFFAOYSA-N
MW482.72 g/mol
LogP6.29
Rot. Bonds6

About CID 90012286

CID 90012286 (PubChem CID 90012286) has the molecular formula C27H40N3O3Si and a molecular weight of 482.72 g/mol.

Molecular Properties

Compound NameCID 90012286
PubChem CID90012286
Molecular FormulaC27H40N3O3Si
Molecular Weight482.72 g/mol
Exact Mass482.28
IUPAC Name—
SMILESC[Si](C)OC(C1Cc2ncc(NC(=O)OC(C)(C)C)cc2N(Cc2ccccc2)C1)C(C)(C)C
InChIInChI=1S/C27H40N3O3Si/c1-26(2,3)24(33-34(7)8)20-14-22-23(30(18-20)17-19-12-10-9-11-13-19)15-21(16-28-22)29-25(31)32-27(4,5)6/h9-13,15-16,20,24H,14,17-18H2,1-8H3,(H,29,31)
InChIKeyWBJKVLBNFNPPDG-UHFFFAOYSA-N
XLogP6.29
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.72
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[4-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
CID 118163533
tert-butyl N-[2-[(1R)-1-acetamidoethyl]-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180998
tert-butyl N-[2-(acetamidomethyl)-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123289391
benzyl N-[5-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
CID 118185251
tert-butyl N-(6-methyl-5-phenylmethoxy-3-pyridinyl)carbamate
CID 166524697
benzyl N-[(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]carbamate
CID 131742397
benzyl N-[5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
CID 118186256
tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate
CID 66693801
tert-butyl N-[3-[(1-benzylpiperidin-4-yl)amino]phenyl]carbamate
CID 68960155
tert-butyl N-(1-benzyl-3-cyclopropylpyrazol-4-yl)carbamate
CID 146254523
tert-butyl N-[4-(2-benzyl-4-oxo-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)phenyl]carbamate
CID 24759361
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-acetyl-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118169333

Frequently Asked Questions

What is the IUPAC name of CID 90012286?
The IUPAC name of CID 90012286 (CID 90012286) is not available.
What is the SMILES notation for CID 90012286?
The canonical SMILES for CID 90012286 is C[Si](C)OC(C1Cc2ncc(NC(=O)OC(C)(C)C)cc2N(Cc2ccccc2)C1)C(C)(C)C.
What is the InChIKey of CID 90012286?
The InChIKey is WBJKVLBNFNPPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N3O3Si/c1-26(2,3)24(33-34(7)8)20-14-22-23(30(18-20)17-19-12-10-9-11-13-19)15-21(16-28-22)29-25(31)32-27(4,5)6/h9-13,15-16,20,24H,14,17-18H2,1-8H3,(H,29,31).
What are the key properties of CID 90012286?
CID 90012286 has a molecular weight of 482.72 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90012286 is sourced from PubChem (CID 90012286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).