N-[3-[(7S,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(3-methylphenyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide

C30H38FN3O3 — CID 143557866

IUPACN-[3-[(7S,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(3-methylphenyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide
SMILESCC(=O)NCCC[C@H]1c2c(ccc(F)c2-c2cccc(C)c2)[C@]12CCCN(C(=O)[C@H]1C[C@@H](N)[C@@H](O)C1)C2
InChIInChI=1S/C30H38FN3O3/c1-18-6-3-7-20(14-18)27-24(31)10-9-23-28(27)22(8-4-12-33-19(2)35)30(23)11-5-13-34(17-30)29(37)21-15-25(32)26(36)16-21/h3,6-7,9-10,14,21-22,25-26,36H,4-5,8,11-13,15-17,32H2,1-2H3,(H,33,35)/t21-,22-,25+,26-,30-/m0/s1
InChIKeyZLDZNDZMARWPKQ-JRWUKRIVSA-N
MW507.65 g/mol
LogP3.77
Rot. Bonds6

About N-[3-[(7S,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(3-methylphenyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide

N-[3-[(7S,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(3-methylphenyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide (PubChem CID 143557866) has the molecular formula C30H38FN3O3 and a molecular weight of 507.65 g/mol. Its IUPAC name is N-[3-[(7S,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(3-methylphenyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[(7S,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(3-methylphenyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide
PubChem CID143557866
Molecular FormulaC30H38FN3O3
Molecular Weight507.65 g/mol
Exact Mass507.29
IUPAC NameN-[3-[(7S,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(3-methylphenyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide
SMILESCC(=O)NCCC[C@H]1c2c(ccc(F)c2-c2cccc(C)c2)[C@]12CCCN(C(=O)[C@H]1C[C@@H](N)[C@@H](O)C1)C2
InChIInChI=1S/C30H38FN3O3/c1-18-6-3-7-20(14-18)27-24(31)10-9-23-28(27)22(8-4-12-33-19(2)35)30(23)11-5-13-34(17-30)29(37)21-15-25(32)26(36)16-21/h3,6-7,9-10,14,21-22,25-26,36H,4-5,8,11-13,15-17,32H2,1-2H3,(H,33,35)/t21-,22-,25+,26-,30-/m0/s1
InChIKeyZLDZNDZMARWPKQ-JRWUKRIVSA-N
XLogP3.77
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[(7S,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(3-methylphenyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide with MolForge

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Related Compounds

N-[3-[(7R,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(2-fluoro-5-methylphenyl)-7-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide
CID 143558376
N-[2-[[1-(3-amino-4-hydroxycyclopentanecarbonyl)piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]acetamide
CID 24805004
methyl N-[4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenoxy)phenyl]-4-hydroxybutyl]carbamate
CID 91512539
N-[4-[1-(3-amino-4-hydroxypyrrolidine-1-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide
CID 68991412
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1S)-1-[3-fluoro-6-methoxy-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 68992217
methyl N-[(4S)-4-[1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-methylphenoxy)phenyl]-4-hydroxybutyl]carbamate
CID 25055619
N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]acetamide
CID 59332988
N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide
CID 68517510
N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide
CID 68515234
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[3-chloro-2-(3-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 56659182
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 68990384
tert-butyl 3-[4-acetamido-1-[4-fluoro-3-(3-methylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylate
CID 76641334

Frequently Asked Questions

What is the IUPAC name of N-[3-[(7S,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(3-methylphenyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide?
The IUPAC name of N-[3-[(7S,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(3-methylphenyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide (CID 143557866) is N-[3-[(7S,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(3-methylphenyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[(7S,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(3-methylphenyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide?
The canonical SMILES for N-[3-[(7S,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(3-methylphenyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide is CC(=O)NCCC[C@H]1c2c(ccc(F)c2-c2cccc(C)c2)[C@]12CCCN(C(=O)[C@H]1C[C@@H](N)[C@@H](O)C1)C2.
What is the InChIKey of N-[3-[(7S,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(3-methylphenyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide?
The InChIKey is ZLDZNDZMARWPKQ-JRWUKRIVSA-N. The full InChI is InChI=1S/C30H38FN3O3/c1-18-6-3-7-20(14-18)27-24(31)10-9-23-28(27)22(8-4-12-33-19(2)35)30(23)11-5-13-34(17-30)29(37)21-15-25(32)26(36)16-21/h3,6-7,9-10,14,21-22,25-26,36H,4-5,8,11-13,15-17,32H2,1-2H3,(H,33,35)/t21-,22-,25+,26-,30-/m0/s1.
What are the key properties of N-[3-[(7S,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(3-methylphenyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide?
N-[3-[(7S,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(3-methylphenyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide has a molecular weight of 507.65 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7S,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(3-methylphenyl)spiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide is sourced from PubChem (CID 143557866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).