N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzamide

C30H33N3O3 — CID 46377299

IUPACN-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzamide
SMILESCOc1cccc(-c2cc3c(n2-c2ccc(C(=O)NCCc4c(C)noc4C)cc2)CCCCC3)c1
InChIInChI=1S/C30H33N3O3/c1-20-27(21(2)36-32-20)16-17-31-30(34)22-12-14-25(15-13-22)33-28-11-6-4-5-8-24(28)19-29(33)23-9-7-10-26(18-23)35-3/h7,9-10,12-15,18-19H,4-6,8,11,16-17H2,1-3H3,(H,31,34)
InChIKeyLEOARFYYMQZAOQ-UHFFFAOYSA-N
MW483.61 g/mol
LogP6.00
Rot. Bonds7

About N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzamide

N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzamide (PubChem CID 46377299) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzamide
PubChem CID46377299
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC NameN-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzamide
SMILESCOc1cccc(-c2cc3c(n2-c2ccc(C(=O)NCCc4c(C)noc4C)cc2)CCCCC3)c1
InChIInChI=1S/C30H33N3O3/c1-20-27(21(2)36-32-20)16-17-31-30(34)22-12-14-25(15-13-22)33-28-11-6-4-5-8-24(28)19-29(33)23-9-7-10-26(18-23)35-3/h7,9-10,12-15,18-19H,4-6,8,11,16-17H2,1-3H3,(H,31,34)
InChIKeyLEOARFYYMQZAOQ-UHFFFAOYSA-N
XLogP6.00
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzamide?
The IUPAC name of N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzamide (CID 46377299) is N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzamide is COc1cccc(-c2cc3c(n2-c2ccc(C(=O)NCCc4c(C)noc4C)cc2)CCCCC3)c1.
What is the InChIKey of N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzamide?
The InChIKey is LEOARFYYMQZAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-20-27(21(2)36-32-20)16-17-31-30(34)22-12-14-25(15-13-22)33-28-11-6-4-5-8-24(28)19-29(33)23-9-7-10-26(18-23)35-3/h7,9-10,12-15,18-19H,4-6,8,11,16-17H2,1-3H3,(H,31,34).
What are the key properties of N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzamide?
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzamide has a molecular weight of 483.61 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzamide is sourced from PubChem (CID 46377299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).