[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(3-phenylmethoxyphenyl)-2,4-dihydrochromen-4-yl]carbamate

C32H36N2O4 — CID 175830410

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(3-phenylmethoxyphenyl)-2,4-dihydrochromen-4-yl]carbamate
SMILESCC1(C)COc2cc(-c3cccc(OCc4ccccc4)c3)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C32H36N2O4/c1-32(2)21-37-28-18-25(24-9-6-10-26(17-24)36-20-22-7-4-3-5-8-22)11-12-27(28)30(32)33-31(35)38-29-19-34-15-13-23(29)14-16-34/h3-12,17-18,23,29-30H,13-16,19-21H2,1-2H3,(H,33,35)/t29-,30?/m0/s1
InChIKeyBRQRMGVANROMSD-UFXYQILXSA-N
MW512.65 g/mol
LogP6.21
Rot. Bonds6

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(3-phenylmethoxyphenyl)-2,4-dihydrochromen-4-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(3-phenylmethoxyphenyl)-2,4-dihydrochromen-4-yl]carbamate (PubChem CID 175830410) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(3-phenylmethoxyphenyl)-2,4-dihydrochromen-4-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(3-phenylmethoxyphenyl)-2,4-dihydrochromen-4-yl]carbamate
PubChem CID175830410
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(3-phenylmethoxyphenyl)-2,4-dihydrochromen-4-yl]carbamate
SMILESCC1(C)COc2cc(-c3cccc(OCc4ccccc4)c3)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C32H36N2O4/c1-32(2)21-37-28-18-25(24-9-6-10-26(17-24)36-20-22-7-4-3-5-8-22)11-12-27(28)30(32)33-31(35)38-29-19-34-15-13-23(29)14-16-34/h3-12,17-18,23,29-30H,13-16,19-21H2,1-2H3,(H,33,35)/t29-,30?/m0/s1
InChIKeyBRQRMGVANROMSD-UFXYQILXSA-N
XLogP6.21
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,4-dihydrochromen-4-yl]carbamate
CID 175830411
[(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
[(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
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-difluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830473
[(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
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-tert-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830573
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830416
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(cyanomethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830389
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(6-methoxy-5-methyl-3-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830575
[(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
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate
CID 175830636

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(3-phenylmethoxyphenyl)-2,4-dihydrochromen-4-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(3-phenylmethoxyphenyl)-2,4-dihydrochromen-4-yl]carbamate (CID 175830410) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(3-phenylmethoxyphenyl)-2,4-dihydrochromen-4-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(3-phenylmethoxyphenyl)-2,4-dihydrochromen-4-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(3-phenylmethoxyphenyl)-2,4-dihydrochromen-4-yl]carbamate is CC1(C)COc2cc(-c3cccc(OCc4ccccc4)c3)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(3-phenylmethoxyphenyl)-2,4-dihydrochromen-4-yl]carbamate?
The InChIKey is BRQRMGVANROMSD-UFXYQILXSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-32(2)21-37-28-18-25(24-9-6-10-26(17-24)36-20-22-7-4-3-5-8-22)11-12-27(28)30(32)33-31(35)38-29-19-34-15-13-23(29)14-16-34/h3-12,17-18,23,29-30H,13-16,19-21H2,1-2H3,(H,33,35)/t29-,30?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(3-phenylmethoxyphenyl)-2,4-dihydrochromen-4-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(3-phenylmethoxyphenyl)-2,4-dihydrochromen-4-yl]carbamate has a molecular weight of 512.65 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(3-phenylmethoxyphenyl)-2,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 175830410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).