N-[(3S)-1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]cycloheptene-1-carboxamide

C20H26N2O4 — CID 99698621

IUPACN-[(3S)-1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]cycloheptene-1-carboxamide
SMILESCOc1cc(OC)cc(N2CC[C@H](NC(=O)C3=CCCCCC3)C2=O)c1
InChIInChI=1S/C20H26N2O4/c1-25-16-11-15(12-17(13-16)26-2)22-10-9-18(20(22)24)21-19(23)14-7-5-3-4-6-8-14/h7,11-13,18H,3-6,8-10H2,1-2H3,(H,21,23)/t18-/m0/s1
InChIKeyUXWJQDUGUVPASH-SFHVURJKSA-N
MW358.44 g/mol
LogP2.82
Rot. Bonds5

About N-[(3S)-1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]cycloheptene-1-carboxamide

N-[(3S)-1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]cycloheptene-1-carboxamide (PubChem CID 99698621) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[(3S)-1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]cycloheptene-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]cycloheptene-1-carboxamide
PubChem CID99698621
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC NameN-[(3S)-1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]cycloheptene-1-carboxamide
SMILESCOc1cc(OC)cc(N2CC[C@H](NC(=O)C3=CCCCCC3)C2=O)c1
InChIInChI=1S/C20H26N2O4/c1-25-16-11-15(12-17(13-16)26-2)22-10-9-18(20(22)24)21-19(23)14-7-5-3-4-6-8-14/h7,11-13,18H,3-6,8-10H2,1-2H3,(H,21,23)/t18-/m0/s1
InChIKeyUXWJQDUGUVPASH-SFHVURJKSA-N
XLogP2.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]cycloheptene-1-carboxamide?
The IUPAC name of N-[(3S)-1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]cycloheptene-1-carboxamide (CID 99698621) is N-[(3S)-1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]cycloheptene-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]cycloheptene-1-carboxamide?
The canonical SMILES for N-[(3S)-1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]cycloheptene-1-carboxamide is COc1cc(OC)cc(N2CC[C@H](NC(=O)C3=CCCCCC3)C2=O)c1.
What is the InChIKey of N-[(3S)-1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]cycloheptene-1-carboxamide?
The InChIKey is UXWJQDUGUVPASH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-25-16-11-15(12-17(13-16)26-2)22-10-9-18(20(22)24)21-19(23)14-7-5-3-4-6-8-14/h7,11-13,18H,3-6,8-10H2,1-2H3,(H,21,23)/t18-/m0/s1.
What are the key properties of N-[(3S)-1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]cycloheptene-1-carboxamide?
N-[(3S)-1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]cycloheptene-1-carboxamide has a molecular weight of 358.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]cycloheptene-1-carboxamide is sourced from PubChem (CID 99698621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).