[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-5-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate

C26H31ClN2O4 — CID 156740418

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-5-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
SMILESCOc1ccc(Cl)c(-c2ccc3c(c2)OCC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)c1
InChIInChI=1S/C26H31ClN2O4/c1-26(2)15-32-22-12-17(20-13-18(31-3)5-7-21(20)27)4-6-19(22)24(26)28-25(30)33-23-14-29-10-8-16(23)9-11-29/h4-7,12-13,16,23-24H,8-11,14-15H2,1-3H3,(H,28,30)/t23-,24?/m1/s1
InChIKeyDHSSRPVAOXHOAH-MIHMCVIASA-N
MW471.00 g/mol
LogP5.30
Rot. Bonds4

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-5-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-5-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (PubChem CID 156740418) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-5-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-5-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
PubChem CID156740418
Molecular FormulaC26H31ClN2O4
Molecular Weight471.00 g/mol
Exact Mass470.20
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-5-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
SMILESCOc1ccc(Cl)c(-c2ccc3c(c2)OCC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)c1
InChIInChI=1S/C26H31ClN2O4/c1-26(2)15-32-22-12-17(20-13-18(31-3)5-7-21(20)27)4-6-19(22)24(26)28-25(30)33-23-14-29-10-8-16(23)9-11-29/h4-7,12-13,16,23-24H,8-11,14-15H2,1-3H3,(H,28,30)/t23-,24?/m1/s1
InChIKeyDHSSRPVAOXHOAH-MIHMCVIASA-N
XLogP5.30
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830610
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740168
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830552
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740175
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-dimethoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830440
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(5-fluoro-2-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740379
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2,4-dihydrochromen-4-yl]carbamate
CID 175830500
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(4-propan-2-ylphenyl)-2,4-dihydrochromen-4-yl]carbamate
CID 175830461
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3,3-dimethyl-7-naphthalen-1-yl-2,4-dihydrochromen-4-yl)carbamate
CID 156740433
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chlorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830621
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate
CID 175830636
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-difluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740135

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-5-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-5-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (CID 156740418) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-5-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-5-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-5-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is COc1ccc(Cl)c(-c2ccc3c(c2)OCC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)c1.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-5-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
The InChIKey is DHSSRPVAOXHOAH-MIHMCVIASA-N. The full InChI is InChI=1S/C26H31ClN2O4/c1-26(2)15-32-22-12-17(20-13-18(31-3)5-7-21(20)27)4-6-19(22)24(26)28-25(30)33-23-14-29-10-8-16(23)9-11-29/h4-7,12-13,16,23-24H,8-11,14-15H2,1-3H3,(H,28,30)/t23-,24?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-5-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-5-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate has a molecular weight of 471.00 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-5-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 156740418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).