1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[(1S)-3,4-dimethoxycyclohexa-2,4-dien-1-yl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

C35H53N3O4 — CID 163776699

IUPAC1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[(1S)-3,4-dimethoxycyclohexa-2,4-dien-1-yl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
SMILESCOC1=CC[C@H]([C@]2(CCN3CCN(C4CCCCC4)CC3)CCN(C(=O)Cc3cccc(OC(C)C)c3)C2)C=C1OC
InChIInChI=1S/C35H53N3O4/c1-27(2)42-31-12-8-9-28(23-31)24-34(39)38-18-16-35(26-38,29-13-14-32(40-3)33(25-29)41-4)15-17-36-19-21-37(22-20-36)30-10-6-5-7-11-30/h8-9,12,14,23,25,27,29-30H,5-7,10-11,13,15-22,24,26H2,1-4H3/t29-,35+/m0/s1
InChIKeyMLCHPFMUFDCNTJ-WHMAPKLYSA-N
MW579.83 g/mol
LogP5.66
Rot. Bonds11

About 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[(1S)-3,4-dimethoxycyclohexa-2,4-dien-1-yl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[(1S)-3,4-dimethoxycyclohexa-2,4-dien-1-yl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (PubChem CID 163776699) has the molecular formula C35H53N3O4 and a molecular weight of 579.83 g/mol. Its IUPAC name is 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[(1S)-3,4-dimethoxycyclohexa-2,4-dien-1-yl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[(1S)-3,4-dimethoxycyclohexa-2,4-dien-1-yl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
PubChem CID163776699
Molecular FormulaC35H53N3O4
Molecular Weight579.83 g/mol
Exact Mass579.40
IUPAC Name1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[(1S)-3,4-dimethoxycyclohexa-2,4-dien-1-yl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
SMILESCOC1=CC[C@H]([C@]2(CCN3CCN(C4CCCCC4)CC3)CCN(C(=O)Cc3cccc(OC(C)C)c3)C2)C=C1OC
InChIInChI=1S/C35H53N3O4/c1-27(2)42-31-12-8-9-28(23-31)24-34(39)38-18-16-35(26-38,29-13-14-32(40-3)33(25-29)41-4)15-17-36-19-21-37(22-20-36)30-10-6-5-7-11-30/h8-9,12,14,23,25,27,29-30H,5-7,10-11,13,15-22,24,26H2,1-4H3/t29-,35+/m0/s1
InChIKeyMLCHPFMUFDCNTJ-WHMAPKLYSA-N
XLogP5.66
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.83
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[(1S)-3,4-dimethoxycyclohexa-2,4-dien-1-yl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[(1S)-3,4-dimethoxycyclohexa-2,4-dien-1-yl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[(1S)-3,4-dimethoxycyclohexa-2,4-dien-1-yl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (CID 163776699) is 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[(1S)-3,4-dimethoxycyclohexa-2,4-dien-1-yl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[(1S)-3,4-dimethoxycyclohexa-2,4-dien-1-yl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[(1S)-3,4-dimethoxycyclohexa-2,4-dien-1-yl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is COC1=CC[C@H]([C@]2(CCN3CCN(C4CCCCC4)CC3)CCN(C(=O)Cc3cccc(OC(C)C)c3)C2)C=C1OC.
What is the InChIKey of 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[(1S)-3,4-dimethoxycyclohexa-2,4-dien-1-yl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The InChIKey is MLCHPFMUFDCNTJ-WHMAPKLYSA-N. The full InChI is InChI=1S/C35H53N3O4/c1-27(2)42-31-12-8-9-28(23-31)24-34(39)38-18-16-35(26-38,29-13-14-32(40-3)33(25-29)41-4)15-17-36-19-21-37(22-20-36)30-10-6-5-7-11-30/h8-9,12,14,23,25,27,29-30H,5-7,10-11,13,15-22,24,26H2,1-4H3/t29-,35+/m0/s1.
What are the key properties of 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[(1S)-3,4-dimethoxycyclohexa-2,4-dien-1-yl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[(1S)-3,4-dimethoxycyclohexa-2,4-dien-1-yl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone has a molecular weight of 579.83 g/mol, XLogP of 5.66, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-[(1S)-3,4-dimethoxycyclohexa-2,4-dien-1-yl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 163776699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).