CID 177052632

C38H49FN5O6S+ — CID 177052632

IUPAC—
SMILESNc1ccc([S+](=O)(O)NC2CCC(C(=O)N3CCC(CN4CCC(OCC#Cc5cccc(C6CCC(=O)NC6=O)c5)CC4)CC3)CC2)cc1F
InChIInChI=1S/C38H48FN5O6S/c39-34-24-32(10-12-35(34)40)51(48,49)42-30-8-6-28(7-9-30)38(47)44-20-14-27(15-21-44)25-43-18-16-31(17-19-43)50-22-2-4-26-3-1-5-29(23-26)33-11-13-36(45)41-37(33)46/h1,3,5,10,12,23-24,27-28,30-31,33H,6-9,11,13-22,25H2,(H4-,40,41,42,45,46,48,49)/p+1
InChIKeyJIVIGMKYTQNTNK-UHFFFAOYSA-O
MW722.90 g/mol
LogP4.09
Rot. Bonds9

About CID 177052632

CID 177052632 (PubChem CID 177052632) has the molecular formula C38H49FN5O6S+ and a molecular weight of 722.90 g/mol.

Molecular Properties

Compound NameCID 177052632
PubChem CID177052632
Molecular FormulaC38H49FN5O6S+
Molecular Weight722.90 g/mol
Exact Mass722.34
IUPAC Name—
SMILESNc1ccc([S+](=O)(O)NC2CCC(C(=O)N3CCC(CN4CCC(OCC#Cc5cccc(C6CCC(=O)NC6=O)c5)CC4)CC3)CC2)cc1F
InChIInChI=1S/C38H48FN5O6S/c39-34-24-32(10-12-35(34)40)51(48,49)42-30-8-6-28(7-9-30)38(47)44-20-14-27(15-21-44)25-43-18-16-31(17-19-43)50-22-2-4-26-3-1-5-29(23-26)33-11-13-36(45)41-37(33)46/h1,3,5,10,12,23-24,27-28,30-31,33H,6-9,11,13-22,25H2,(H4-,40,41,42,45,46,48,49)/p+1
InChIKeyJIVIGMKYTQNTNK-UHFFFAOYSA-O
XLogP4.09
TPSA154.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.90
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidin-1-yl]sulfonylpiperidin-4-yl]carbamate
CID 177052936
(4-aminopiperidin-1-yl)-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-hydroxysulfanium
CID 177052442
3-[3-[3-[1-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione
CID 177052476
4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]-3-fluorobenzenesulfinamide
CID 177052898
tert-butyl 4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]prop-2-ynoxy]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 177052037
3-[3-[3-(3-azaspiro[5.5]undecan-9-yloxy)prop-1-ynyl]phenyl]piperidine-2,6-dione
CID 177052290
tert-butyl 4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177363904
3-[6-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177052347
[4-[[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexyl] 4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 172592051
3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]cyclobutane-1-carboxylic acid
CID 171853489
3-[6-[4-[[4-[4-(6-amino-3-pyridinyl)piperazine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166112693
3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione
CID 172590401

Frequently Asked Questions

What is the IUPAC name of CID 177052632?
The IUPAC name of CID 177052632 (CID 177052632) is not available.
What is the SMILES notation for CID 177052632?
The canonical SMILES for CID 177052632 is Nc1ccc([S+](=O)(O)NC2CCC(C(=O)N3CCC(CN4CCC(OCC#Cc5cccc(C6CCC(=O)NC6=O)c5)CC4)CC3)CC2)cc1F.
What is the InChIKey of CID 177052632?
The InChIKey is JIVIGMKYTQNTNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H48FN5O6S/c39-34-24-32(10-12-35(34)40)51(48,49)42-30-8-6-28(7-9-30)38(47)44-20-14-27(15-21-44)25-43-18-16-31(17-19-43)50-22-2-4-26-3-1-5-29(23-26)33-11-13-36(45)41-37(33)46/h1,3,5,10,12,23-24,27-28,30-31,33H,6-9,11,13-22,25H2,(H4-,40,41,42,45,46,48,49)/p+1.
What are the key properties of CID 177052632?
CID 177052632 has a molecular weight of 722.90 g/mol, XLogP of 4.09, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177052632 is sourced from PubChem (CID 177052632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).