8-[[4-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]phenyl]methyl-sulfinoamino]quinoline

C37H37N5O5S — CID 66756233

IUPAC8-[[4-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]phenyl]methyl-sulfinoamino]quinoline
SMILESO=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1ccc(CN(c2cccc3cccnc23)S(=O)O)cc1
InChIInChI=1S/C37H37N5O5S/c43-35(39-30-17-15-27(16-18-30)26-42(48(45)46)34-14-6-10-29-11-7-22-38-36(29)34)21-25-41-23-19-31(20-24-41)47-37(44)40-33-13-5-4-12-32(33)28-8-2-1-3-9-28/h1-18,22,31H,19-21,23-26H2,(H,39,43)(H,40,44)(H,45,46)
InChIKeyCEBOKLAIWWTVRD-UHFFFAOYSA-N
MW663.80 g/mol
LogP7.09
Rot. Bonds11

About 8-[[4-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]phenyl]methyl-sulfinoamino]quinoline

8-[[4-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]phenyl]methyl-sulfinoamino]quinoline (PubChem CID 66756233) has the molecular formula C37H37N5O5S and a molecular weight of 663.80 g/mol. Its IUPAC name is 8-[[4-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]phenyl]methyl-sulfinoamino]quinoline.

Molecular Properties

Compound Name8-[[4-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]phenyl]methyl-sulfinoamino]quinoline
PubChem CID66756233
Molecular FormulaC37H37N5O5S
Molecular Weight663.80 g/mol
Exact Mass663.25
IUPAC Name8-[[4-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]phenyl]methyl-sulfinoamino]quinoline
SMILESO=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1ccc(CN(c2cccc3cccnc23)S(=O)O)cc1
InChIInChI=1S/C37H37N5O5S/c43-35(39-30-17-15-27(16-18-30)26-42(48(45)46)34-14-6-10-29-11-7-22-38-36(29)34)21-25-41-23-19-31(20-24-41)47-37(44)40-33-13-5-4-12-32(33)28-8-2-1-3-9-28/h1-18,22,31H,19-21,23-26H2,(H,39,43)(H,40,44)(H,45,46)
InChIKeyCEBOKLAIWWTVRD-UHFFFAOYSA-N
XLogP7.09
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.80
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-[(4-methyl-N-sulfinatoanilino)methyl]anilino]-3-oxopropyl]-4-[(2-phenylphenyl)carbamoyloxy]piperidine
CID 66756051
[1-[3-oxo-3-[4-[(sulfonylamino)methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 87136699
[1-[3-[4-[[(2-fluorophenyl)sulfonylamino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984594
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436
[1-[3-oxo-3-[4-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11250610
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
[2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 145281920
[1-[2-[benzhydryl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624858
methyl 2-[4-[[2-oxo-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]butyl]amino]phenyl]acetate
CID 66781823
[1-[3-[4-[[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 87444554
[1-[2-[methyl(1-naphthalen-1-ylethyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624866
[1-[3-(4-ethyl-N-methylanilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 126602539

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]phenyl]methyl-sulfinoamino]quinoline?
The IUPAC name of 8-[[4-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]phenyl]methyl-sulfinoamino]quinoline (CID 66756233) is 8-[[4-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]phenyl]methyl-sulfinoamino]quinoline.
What is the SMILES notation for 8-[[4-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]phenyl]methyl-sulfinoamino]quinoline?
The canonical SMILES for 8-[[4-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]phenyl]methyl-sulfinoamino]quinoline is O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Nc1ccc(CN(c2cccc3cccnc23)S(=O)O)cc1.
What is the InChIKey of 8-[[4-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]phenyl]methyl-sulfinoamino]quinoline?
The InChIKey is CEBOKLAIWWTVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O5S/c43-35(39-30-17-15-27(16-18-30)26-42(48(45)46)34-14-6-10-29-11-7-22-38-36(29)34)21-25-41-23-19-31(20-24-41)47-37(44)40-33-13-5-4-12-32(33)28-8-2-1-3-9-28/h1-18,22,31H,19-21,23-26H2,(H,39,43)(H,40,44)(H,45,46).
What are the key properties of 8-[[4-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]phenyl]methyl-sulfinoamino]quinoline?
8-[[4-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]phenyl]methyl-sulfinoamino]quinoline has a molecular weight of 663.80 g/mol, XLogP of 7.09, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoylamino]phenyl]methyl-sulfinoamino]quinoline is sourced from PubChem (CID 66756233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).