CID 167585761

C46H68BN6O6PS2 — CID 167585761

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(C#N)ccc1[C@H]2N[S@](=O)C(C)(C)C.CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(C#N)ccc1[C@H]2N[S@](=O)C(C)(C)C.[B]P
InChIInChI=1S/2C23H33N3O3S.BH2P/c2*1-21(2,3)29-20(27)26-11-9-23(10-12-26)14-17-13-16(15-24)7-8-18(17)19(23)25-30(28)22(4,5)6;1-2/h2*7-8,13,19,25H,9-12,14H2,1-6H3;2H2/t2*19-,30-;/m11./s1
InChIKeyRNMFYLNHVGNGLB-DVGBGFJUSA-N
MW907.01 g/mol
LogP8.39
Rot. Bonds4

About CID 167585761

CID 167585761 (PubChem CID 167585761) has the molecular formula C46H68BN6O6PS2 and a molecular weight of 907.01 g/mol.

Molecular Properties

Compound NameCID 167585761
PubChem CID167585761
Molecular FormulaC46H68BN6O6PS2
Molecular Weight907.01 g/mol
Exact Mass906.45
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(C#N)ccc1[C@H]2N[S@](=O)C(C)(C)C.CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(C#N)ccc1[C@H]2N[S@](=O)C(C)(C)C.[B]P
InChIInChI=1S/2C23H33N3O3S.BH2P/c2*1-21(2,3)29-20(27)26-11-9-23(10-12-26)14-17-13-16(15-24)7-8-18(17)19(23)25-30(28)22(4,5)6;1-2/h2*7-8,13,19,25H,9-12,14H2,1-6H3;2H2/t2*19-,30-;/m11./s1
InChIKeyRNMFYLNHVGNGLB-DVGBGFJUSA-N
XLogP8.39
TPSA164.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.01
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S)-1-(tert-butylsulfinylamino)-6-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 142433818
tert-butyl 1-[[(R)-tert-butylsulfinyl]amino]-5-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 156751756
tert-butyl (1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate;(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride
CID 163922648
tert-butyl (1S)-1-[[(R)-tert-butylsulfinyl]amino]-6-morpholin-4-ylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 156636928
tert-butyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 146482780
tert-butyl (1S)-4-bromo-1-[[(R)-tert-butylsulfinyl]amino]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 178184121
tert-butyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-3-fluorospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 156636971
tert-butyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-3-chlorospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 167594368
(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylic acid
CID 146485682
tert-butyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 155164146
tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylspiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-carboxylate
CID 165393311
tert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 146471172

Frequently Asked Questions

What is the IUPAC name of CID 167585761?
The IUPAC name of CID 167585761 (CID 167585761) is not available.
What is the SMILES notation for CID 167585761?
The canonical SMILES for CID 167585761 is CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(C#N)ccc1[C@H]2N[S@](=O)C(C)(C)C.CC(C)(C)OC(=O)N1CCC2(CC1)Cc1cc(C#N)ccc1[C@H]2N[S@](=O)C(C)(C)C.[B]P.
What is the InChIKey of CID 167585761?
The InChIKey is RNMFYLNHVGNGLB-DVGBGFJUSA-N. The full InChI is InChI=1S/2C23H33N3O3S.BH2P/c2*1-21(2,3)29-20(27)26-11-9-23(10-12-26)14-17-13-16(15-24)7-8-18(17)19(23)25-30(28)22(4,5)6;1-2/h2*7-8,13,19,25H,9-12,14H2,1-6H3;2H2/t2*19-,30-;/m11./s1.
What are the key properties of CID 167585761?
CID 167585761 has a molecular weight of 907.01 g/mol, XLogP of 8.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167585761 is sourced from PubChem (CID 167585761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).