N-[(2S,4S,4aR,7S,8aS)-2-(3-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]cyclopentanecarboxamide

C23H32BrNO2 — CID 110135283

IUPACN-[(2S,4S,4aR,7S,8aS)-2-(3-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]cyclopentanecarboxamide
SMILESC[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1cccc(Br)c1)C[C@]2(C)NC(=O)C1CCCC1
InChIInChI=1S/C23H32BrNO2/c1-15-10-11-19-20(12-15)27-21(17-8-5-9-18(24)13-17)14-23(19,2)25-22(26)16-6-3-4-7-16/h5,8-9,13,15-16,19-21H,3-4,6-7,10-12,14H2,1-2H3,(H,25,26)/t15-,19-,20-,21-,23-/m0/s1
InChIKeyAFHMURQINWUAON-VUUZQCJOSA-N
MW434.42 g/mol
LogP5.78
Rot. Bonds3

About N-[(2S,4S,4aR,7S,8aS)-2-(3-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]cyclopentanecarboxamide

N-[(2S,4S,4aR,7S,8aS)-2-(3-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]cyclopentanecarboxamide (PubChem CID 110135283) has the molecular formula C23H32BrNO2 and a molecular weight of 434.42 g/mol. Its IUPAC name is N-[(2S,4S,4aR,7S,8aS)-2-(3-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(2S,4S,4aR,7S,8aS)-2-(3-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]cyclopentanecarboxamide
PubChem CID110135283
Molecular FormulaC23H32BrNO2
Molecular Weight434.42 g/mol
Exact Mass433.16
IUPAC NameN-[(2S,4S,4aR,7S,8aS)-2-(3-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]cyclopentanecarboxamide
SMILESC[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1cccc(Br)c1)C[C@]2(C)NC(=O)C1CCCC1
InChIInChI=1S/C23H32BrNO2/c1-15-10-11-19-20(12-15)27-21(17-8-5-9-18(24)13-17)14-23(19,2)25-22(26)16-6-3-4-7-16/h5,8-9,13,15-16,19-21H,3-4,6-7,10-12,14H2,1-2H3,(H,25,26)/t15-,19-,20-,21-,23-/m0/s1
InChIKeyAFHMURQINWUAON-VUUZQCJOSA-N
XLogP5.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.42
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2S,4S,4aR,7S,8aS)-2-(3-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]cyclopentanecarboxamide with MolForge

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Related Compounds

N-[(2R,4S,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
CID 110142521
N-[(2R,4S,4aS,7R,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
CID 110153065
N-[(2R,4R,4aS,7R,8aR)-2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide
CID 110153008
N-[(2R,4S,4aS,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
CID 110142509
2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-methoxyphenoxy]acetamide
CID 110142482
N-[(2R,4S,4aS,7R,8aR)-2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
CID 110153104
N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-propan-2-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide
CID 171109056
N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide
CID 110155212
N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155228
N'-(3-bromophenyl)cyclobutanecarbohydrazide
CID 67269294
N-[1-(3-bromophenyl)propylideneamino]cyclopentanecarboxamide
CID 24818451
N-[3-(aminomethyl)pentan-3-yl]-2-(3-bromophenyl)cyclopropane-1-carboxamide
CID 119571568

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,4aR,7S,8aS)-2-(3-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]cyclopentanecarboxamide?
The IUPAC name of N-[(2S,4S,4aR,7S,8aS)-2-(3-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]cyclopentanecarboxamide (CID 110135283) is N-[(2S,4S,4aR,7S,8aS)-2-(3-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(2S,4S,4aR,7S,8aS)-2-(3-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[(2S,4S,4aR,7S,8aS)-2-(3-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]cyclopentanecarboxamide is C[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1cccc(Br)c1)C[C@]2(C)NC(=O)C1CCCC1.
What is the InChIKey of N-[(2S,4S,4aR,7S,8aS)-2-(3-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]cyclopentanecarboxamide?
The InChIKey is AFHMURQINWUAON-VUUZQCJOSA-N. The full InChI is InChI=1S/C23H32BrNO2/c1-15-10-11-19-20(12-15)27-21(17-8-5-9-18(24)13-17)14-23(19,2)25-22(26)16-6-3-4-7-16/h5,8-9,13,15-16,19-21H,3-4,6-7,10-12,14H2,1-2H3,(H,25,26)/t15-,19-,20-,21-,23-/m0/s1.
What are the key properties of N-[(2S,4S,4aR,7S,8aS)-2-(3-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]cyclopentanecarboxamide?
N-[(2S,4S,4aR,7S,8aS)-2-(3-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]cyclopentanecarboxamide has a molecular weight of 434.42 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,4aR,7S,8aS)-2-(3-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]cyclopentanecarboxamide is sourced from PubChem (CID 110135283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).