N-benzyl-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

C31H30N4O4S — CID 23774872

IUPACN-benzyl-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
SMILESCOc1ccc(N2C(=O)CC(N(Cc3ccccc3)C(=O)CSc3nc4c(cc3C#N)CCCCC4)C2=O)cc1
InChIInChI=1S/C31H30N4O4S/c1-39-25-14-12-24(13-15-25)35-28(36)17-27(31(35)38)34(19-21-8-4-2-5-9-21)29(37)20-40-30-23(18-32)16-22-10-6-3-7-11-26(22)33-30/h2,4-5,8-9,12-16,27H,3,6-7,10-11,17,19-20H2,1H3
InChIKeyPZWLELIMCUXSMY-UHFFFAOYSA-N
MW554.67 g/mol
LogP4.68
Rot. Bonds8

About N-benzyl-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

N-benzyl-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (PubChem CID 23774872) has the molecular formula C31H30N4O4S and a molecular weight of 554.67 g/mol. Its IUPAC name is N-benzyl-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
PubChem CID23774872
Molecular FormulaC31H30N4O4S
Molecular Weight554.67 g/mol
Exact Mass554.20
IUPAC NameN-benzyl-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
SMILESCOc1ccc(N2C(=O)CC(N(Cc3ccccc3)C(=O)CSc3nc4c(cc3C#N)CCCCC4)C2=O)cc1
InChIInChI=1S/C31H30N4O4S/c1-39-25-14-12-24(13-15-25)35-28(36)17-27(31(35)38)34(19-21-8-4-2-5-9-21)29(37)20-40-30-23(18-32)16-22-10-6-3-7-11-26(22)33-30/h2,4-5,8-9,12-16,27H,3,6-7,10-11,17,19-20H2,1H3
InChIKeyPZWLELIMCUXSMY-UHFFFAOYSA-N
XLogP4.68
TPSA103.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-benzyl-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?
The IUPAC name of N-benzyl-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (CID 23774872) is N-benzyl-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?
The canonical SMILES for N-benzyl-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide is COc1ccc(N2C(=O)CC(N(Cc3ccccc3)C(=O)CSc3nc4c(cc3C#N)CCCCC4)C2=O)cc1.
What is the InChIKey of N-benzyl-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?
The InChIKey is PZWLELIMCUXSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4S/c1-39-25-14-12-24(13-15-25)35-28(36)17-27(31(35)38)34(19-21-8-4-2-5-9-21)29(37)20-40-30-23(18-32)16-22-10-6-3-7-11-26(22)33-30/h2,4-5,8-9,12-16,27H,3,6-7,10-11,17,19-20H2,1H3.
What are the key properties of N-benzyl-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?
N-benzyl-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide has a molecular weight of 554.67 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide is sourced from PubChem (CID 23774872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).