N-[(4S,10bS)-6-oxo-4-prop-1-enyl-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-2-yl]-5-(4-phenoxyphenyl)-N-propylthiophene-2-carboxamide

C35H34N2O3S — CID 71959166

IUPACN-[(4S,10bS)-6-oxo-4-prop-1-enyl-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-2-yl]-5-(4-phenoxyphenyl)-N-propylthiophene-2-carboxamide
SMILESCC=C[C@@H]1CC(N(CCC)C(=O)c2ccc(-c3ccc(Oc4ccccc4)cc3)s2)C[C@H]2c3ccccc3C(=O)N12
InChIInChI=1S/C35H34N2O3S/c1-3-10-25-22-26(23-31-29-13-8-9-14-30(29)34(38)37(25)31)36(21-4-2)35(39)33-20-19-32(41-33)24-15-17-28(18-16-24)40-27-11-6-5-7-12-27/h3,5-20,25-26,31H,4,21-23H2,1-2H3/t25-,26?,31+/m1/s1
InChIKeyFTKHMUKUCPBBOJ-UBEIWSTOSA-N
MW562.74 g/mol
LogP8.36
Rot. Bonds8

About N-[(4S,10bS)-6-oxo-4-prop-1-enyl-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-2-yl]-5-(4-phenoxyphenyl)-N-propylthiophene-2-carboxamide

N-[(4S,10bS)-6-oxo-4-prop-1-enyl-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-2-yl]-5-(4-phenoxyphenyl)-N-propylthiophene-2-carboxamide (PubChem CID 71959166) has the molecular formula C35H34N2O3S and a molecular weight of 562.74 g/mol. Its IUPAC name is N-[(4S,10bS)-6-oxo-4-prop-1-enyl-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-2-yl]-5-(4-phenoxyphenyl)-N-propylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4S,10bS)-6-oxo-4-prop-1-enyl-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-2-yl]-5-(4-phenoxyphenyl)-N-propylthiophene-2-carboxamide
PubChem CID71959166
Molecular FormulaC35H34N2O3S
Molecular Weight562.74 g/mol
Exact Mass562.23
IUPAC NameN-[(4S,10bS)-6-oxo-4-prop-1-enyl-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-2-yl]-5-(4-phenoxyphenyl)-N-propylthiophene-2-carboxamide
SMILESCC=C[C@@H]1CC(N(CCC)C(=O)c2ccc(-c3ccc(Oc4ccccc4)cc3)s2)C[C@H]2c3ccccc3C(=O)N12
InChIInChI=1S/C35H34N2O3S/c1-3-10-25-22-26(23-31-29-13-8-9-14-30(29)34(38)37(25)31)36(21-4-2)35(39)33-20-19-32(41-33)24-15-17-28(18-16-24)40-27-11-6-5-7-12-27/h3,5-20,25-26,31H,4,21-23H2,1-2H3/t25-,26?,31+/m1/s1
InChIKeyFTKHMUKUCPBBOJ-UBEIWSTOSA-N
XLogP8.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,10bS)-6-oxo-4-prop-1-enyl-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-2-yl]-5-(4-phenoxyphenyl)-N-propylthiophene-2-carboxamide?
The IUPAC name of N-[(4S,10bS)-6-oxo-4-prop-1-enyl-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-2-yl]-5-(4-phenoxyphenyl)-N-propylthiophene-2-carboxamide (CID 71959166) is N-[(4S,10bS)-6-oxo-4-prop-1-enyl-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-2-yl]-5-(4-phenoxyphenyl)-N-propylthiophene-2-carboxamide.
What is the SMILES notation for N-[(4S,10bS)-6-oxo-4-prop-1-enyl-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-2-yl]-5-(4-phenoxyphenyl)-N-propylthiophene-2-carboxamide?
The canonical SMILES for N-[(4S,10bS)-6-oxo-4-prop-1-enyl-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-2-yl]-5-(4-phenoxyphenyl)-N-propylthiophene-2-carboxamide is CC=C[C@@H]1CC(N(CCC)C(=O)c2ccc(-c3ccc(Oc4ccccc4)cc3)s2)C[C@H]2c3ccccc3C(=O)N12.
What is the InChIKey of N-[(4S,10bS)-6-oxo-4-prop-1-enyl-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-2-yl]-5-(4-phenoxyphenyl)-N-propylthiophene-2-carboxamide?
The InChIKey is FTKHMUKUCPBBOJ-UBEIWSTOSA-N. The full InChI is InChI=1S/C35H34N2O3S/c1-3-10-25-22-26(23-31-29-13-8-9-14-30(29)34(38)37(25)31)36(21-4-2)35(39)33-20-19-32(41-33)24-15-17-28(18-16-24)40-27-11-6-5-7-12-27/h3,5-20,25-26,31H,4,21-23H2,1-2H3/t25-,26?,31+/m1/s1.
What are the key properties of N-[(4S,10bS)-6-oxo-4-prop-1-enyl-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-2-yl]-5-(4-phenoxyphenyl)-N-propylthiophene-2-carboxamide?
N-[(4S,10bS)-6-oxo-4-prop-1-enyl-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-2-yl]-5-(4-phenoxyphenyl)-N-propylthiophene-2-carboxamide has a molecular weight of 562.74 g/mol, XLogP of 8.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,10bS)-6-oxo-4-prop-1-enyl-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-2-yl]-5-(4-phenoxyphenyl)-N-propylthiophene-2-carboxamide is sourced from PubChem (CID 71959166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).