CID 174033761

C41H55FN7O4SSi — CID 174033761

IUPAC—
SMILESCCCCNC1CCN(c2ccc(C(=O)Nc3cccc(Sc4cnc(N5CCC6(CC5)COC([C@H](C)[Si])[C@H]6NC(=O)OC(C)(C)C)cn4)c3)cc2F)CC1
InChIInChI=1S/C41H55FN7O4SSi/c1-6-7-17-43-29-13-18-48(19-14-29)33-12-11-28(22-32(33)42)38(50)46-30-9-8-10-31(23-30)54-35-25-44-34(24-45-35)49-20-15-41(16-21-49)26-52-36(27(2)55)37(41)47-39(51)53-40(3,4)5/h8-12,22-25,27,29,36-37,43H,6-7,13-21,26H2,1-5H3,(H,46,50)(H,47,51)/t27-,36?,37+/m0/s1
InChIKeyXVDIPOMFZFMTQL-AGWRDMDQSA-N
MW789.09 g/mol
LogP7.23
Rot. Bonds12

About CID 174033761

CID 174033761 (PubChem CID 174033761) has the molecular formula C41H55FN7O4SSi and a molecular weight of 789.09 g/mol.

Molecular Properties

Compound NameCID 174033761
PubChem CID174033761
Molecular FormulaC41H55FN7O4SSi
Molecular Weight789.09 g/mol
Exact Mass788.38
IUPAC Name—
SMILESCCCCNC1CCN(c2ccc(C(=O)Nc3cccc(Sc4cnc(N5CCC6(CC5)COC([C@H](C)[Si])[C@H]6NC(=O)OC(C)(C)C)cn4)c3)cc2F)CC1
InChIInChI=1S/C41H55FN7O4SSi/c1-6-7-17-43-29-13-18-48(19-14-29)33-12-11-28(22-32(33)42)38(50)46-30-9-8-10-31(23-30)54-35-25-44-34(24-45-35)49-20-15-41(16-21-49)26-52-36(27(2)55)37(41)47-39(51)53-40(3,4)5/h8-12,22-25,27,29,36-37,43H,6-7,13-21,26H2,1-5H3,(H,46,50)(H,47,51)/t27-,36?,37+/m0/s1
InChIKeyXVDIPOMFZFMTQL-AGWRDMDQSA-N
XLogP7.23
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.09
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-piperidin-1-ylbenzamide
CID 166463273
6-fluoro-5-[1-[1-[2-fluoro-4-[[3-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylic acid
CID 166463290
methyl 6-fluoro-5-[1-[1-[2-fluoro-4-[[3-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate
CID 166463308
tert-butyl N-[1-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 167308490
N-[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-(4-oxopiperidin-1-yl)benzamide
CID 167308498
tert-butyl N-[1-[5-[3-[[3-fluoro-4-[4-(prop-2-enylamino)piperidin-1-yl]benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 167308524
tert-butyl N-[(3S,4S)-8-[5-[3-[[3-fluoro-4-(4-oxopiperidin-1-yl)benzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 167308712
methyl 5-[1-[1-[2-fluoro-4-[[3-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-6-methylpyridine-2-carboxylate
CID 167308714
methyl 2-fluoro-4-[4-[1-[2-fluoro-4-[[3-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]piperazin-1-yl]benzoate
CID 167308725
tert-butyl N-[(3S,4S)-8-[5-[3-[[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoyl]-3-fluorophenyl]piperazin-1-yl]piperidin-1-yl]-3-fluorobenzoyl]amino]phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 167308898
methyl 4-[4-[1-[4-[[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]-2-fluorobenzoate
CID 167308899
2-fluoro-4-[4-[1-[2-fluoro-4-[[3-[5-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]phenyl]piperidin-4-yl]piperazin-1-yl]benzoic acid
CID 167308900

Frequently Asked Questions

What is the IUPAC name of CID 174033761?
The IUPAC name of CID 174033761 (CID 174033761) is not available.
What is the SMILES notation for CID 174033761?
The canonical SMILES for CID 174033761 is CCCCNC1CCN(c2ccc(C(=O)Nc3cccc(Sc4cnc(N5CCC6(CC5)COC([C@H](C)[Si])[C@H]6NC(=O)OC(C)(C)C)cn4)c3)cc2F)CC1.
What is the InChIKey of CID 174033761?
The InChIKey is XVDIPOMFZFMTQL-AGWRDMDQSA-N. The full InChI is InChI=1S/C41H55FN7O4SSi/c1-6-7-17-43-29-13-18-48(19-14-29)33-12-11-28(22-32(33)42)38(50)46-30-9-8-10-31(23-30)54-35-25-44-34(24-45-35)49-20-15-41(16-21-49)26-52-36(27(2)55)37(41)47-39(51)53-40(3,4)5/h8-12,22-25,27,29,36-37,43H,6-7,13-21,26H2,1-5H3,(H,46,50)(H,47,51)/t27-,36?,37+/m0/s1.
What are the key properties of CID 174033761?
CID 174033761 has a molecular weight of 789.09 g/mol, XLogP of 7.23, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174033761 is sourced from PubChem (CID 174033761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).