3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-(3-phenylpent-3-enyl)prop-2-enamide

C28H33N5O3 — CID 123300766

IUPAC3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-(3-phenylpent-3-enyl)prop-2-enamide
SMILESCC=C(CCN(C)C(=O)C=Cc1cnc2c(c1)CN1CCN(C(C)=O)CC1C(=O)N2)c1ccccc1
InChIInChI=1S/C28H33N5O3/c1-4-22(23-8-6-5-7-9-23)12-13-31(3)26(35)11-10-21-16-24-18-33-15-14-32(20(2)34)19-25(33)28(36)30-27(24)29-17-21/h4-11,16-17,25H,12-15,18-19H2,1-3H3,(H,29,30,36)
InChIKeyFRSZSPKZCLETGP-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.03
Rot. Bonds6

About 3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-(3-phenylpent-3-enyl)prop-2-enamide

3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-(3-phenylpent-3-enyl)prop-2-enamide (PubChem CID 123300766) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-(3-phenylpent-3-enyl)prop-2-enamide.

Molecular Properties

Compound Name3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-(3-phenylpent-3-enyl)prop-2-enamide
PubChem CID123300766
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-(3-phenylpent-3-enyl)prop-2-enamide
SMILESCC=C(CCN(C)C(=O)C=Cc1cnc2c(c1)CN1CCN(C(C)=O)CC1C(=O)N2)c1ccccc1
InChIInChI=1S/C28H33N5O3/c1-4-22(23-8-6-5-7-9-23)12-13-31(3)26(35)11-10-21-16-24-18-33-15-14-32(20(2)34)19-25(33)28(36)30-27(24)29-17-21/h4-11,16-17,25H,12-15,18-19H2,1-3H3,(H,29,30,36)
InChIKeyFRSZSPKZCLETGP-UHFFFAOYSA-N
XLogP3.03
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-(3-phenylpent-3-enyl)prop-2-enamide?
The IUPAC name of 3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-(3-phenylpent-3-enyl)prop-2-enamide (CID 123300766) is 3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-(3-phenylpent-3-enyl)prop-2-enamide.
What is the SMILES notation for 3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-(3-phenylpent-3-enyl)prop-2-enamide?
The canonical SMILES for 3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-(3-phenylpent-3-enyl)prop-2-enamide is CC=C(CCN(C)C(=O)C=Cc1cnc2c(c1)CN1CCN(C(C)=O)CC1C(=O)N2)c1ccccc1.
What is the InChIKey of 3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-(3-phenylpent-3-enyl)prop-2-enamide?
The InChIKey is FRSZSPKZCLETGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-4-22(23-8-6-5-7-9-23)12-13-31(3)26(35)11-10-21-16-24-18-33-15-14-32(20(2)34)19-25(33)28(36)30-27(24)29-17-21/h4-11,16-17,25H,12-15,18-19H2,1-3H3,(H,29,30,36).
What are the key properties of 3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-(3-phenylpent-3-enyl)prop-2-enamide?
3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-(3-phenylpent-3-enyl)prop-2-enamide has a molecular weight of 487.60 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-(3-phenylpent-3-enyl)prop-2-enamide is sourced from PubChem (CID 123300766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).