1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone

C30H39NO4 — CID 142074515

IUPAC1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
SMILESCCC1(C)CN(C(=O)COCc2ccccc2)CC1c1ccc(OC)c(OCC2C3CCCC32)c1
InChIInChI=1S/C30H39NO4/c1-4-30(2)20-31(29(32)19-34-17-21-9-6-5-7-10-21)16-26(30)22-13-14-27(33-3)28(15-22)35-18-25-23-11-8-12-24(23)25/h5-7,9-10,13-15,23-26H,4,8,11-12,16-20H2,1-3H3
InChIKeyHVXBLYLFBRMQQR-UHFFFAOYSA-N
MW477.65 g/mol
LogP5.68
Rot. Bonds10

About 1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone

1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone (PubChem CID 142074515) has the molecular formula C30H39NO4 and a molecular weight of 477.65 g/mol. Its IUPAC name is 1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
PubChem CID142074515
Molecular FormulaC30H39NO4
Molecular Weight477.65 g/mol
Exact Mass477.29
IUPAC Name1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
SMILESCCC1(C)CN(C(=O)COCc2ccccc2)CC1c1ccc(OC)c(OCC2C3CCCC32)c1
InChIInChI=1S/C30H39NO4/c1-4-30(2)20-31(29(32)19-34-17-21-9-6-5-7-10-21)16-26(30)22-13-14-27(33-3)28(15-22)35-18-25-23-11-8-12-24(23)25/h5-7,9-10,13-15,23-26H,4,8,11-12,16-20H2,1-3H3
InChIKeyHVXBLYLFBRMQQR-UHFFFAOYSA-N
XLogP5.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 10343150
1-[3-ethyl-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 142074562
1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
CID 22246544
1-[(3S,4S)-4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 10174888
1-[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 69419905
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 72854004
benzyl N-[2-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 22246486
1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxypropan-1-one
CID 22246662
1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone
CID 99876857
2-hydroxy-1-[3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(1-phenylcyclopentyl)methoxy]phenyl]-3-methylpyrrolidin-1-yl]ethanone
CID 69415814
(4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbaldehyde
CID 59902301
methyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
CID 59885508

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone (CID 142074515) is 1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone is CCC1(C)CN(C(=O)COCc2ccccc2)CC1c1ccc(OC)c(OCC2C3CCCC32)c1.
What is the InChIKey of 1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is HVXBLYLFBRMQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO4/c1-4-30(2)20-31(29(32)19-34-17-21-9-6-5-7-10-21)16-26(30)22-13-14-27(33-3)28(15-22)35-18-25-23-11-8-12-24(23)25/h5-7,9-10,13-15,23-26H,4,8,11-12,16-20H2,1-3H3.
What are the key properties of 1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone?
1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 477.65 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 142074515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).