2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3H-isoindol-1-one

C28H32N5O3PS — CID 163415200

IUPAC2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3H-isoindol-1-one
SMILESCc1nc(Nc2cccc(N3CCCC3=O)n2)sc1-c1cc2c(c(P(C)(C)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C28H32N5O3PS/c1-16-26(38-28(29-16)31-22-7-5-8-23(30-22)32-12-6-9-24(32)34)19-13-20-15-33(17(2)18-10-11-18)27(35)25(20)21(14-19)37(3,4)36/h5,7-8,13-14,17-18H,6,9-12,15H2,1-4H3,(H,29,30,31)/t17-/m0/s1
InChIKeyADUUCDJLBVLJQW-KRWDZBQOSA-N
MW549.64 g/mol
LogP5.39
Rot. Bonds7

About 2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3H-isoindol-1-one

2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3H-isoindol-1-one (PubChem CID 163415200) has the molecular formula C28H32N5O3PS and a molecular weight of 549.64 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3H-isoindol-1-one
PubChem CID163415200
Molecular FormulaC28H32N5O3PS
Molecular Weight549.64 g/mol
Exact Mass549.20
IUPAC Name2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3H-isoindol-1-one
SMILESCc1nc(Nc2cccc(N3CCCC3=O)n2)sc1-c1cc2c(c(P(C)(C)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C28H32N5O3PS/c1-16-26(38-28(29-16)31-22-7-5-8-23(30-22)32-12-6-9-24(32)34)19-13-20-15-33(17(2)18-10-11-18)27(35)25(20)21(14-19)37(3,4)36/h5,7-8,13-14,17-18H,6,9-12,15H2,1-4H3,(H,29,30,31)/t17-/m0/s1
InChIKeyADUUCDJLBVLJQW-KRWDZBQOSA-N
XLogP5.39
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3H-isoindol-1-one (CID 163415200) is 2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3H-isoindol-1-one is Cc1nc(Nc2cccc(N3CCCC3=O)n2)sc1-c1cc2c(c(P(C)(C)=O)c1)C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3H-isoindol-1-one?
The InChIKey is ADUUCDJLBVLJQW-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H32N5O3PS/c1-16-26(38-28(29-16)31-22-7-5-8-23(30-22)32-12-6-9-24(32)34)19-13-20-15-33(17(2)18-10-11-18)27(35)25(20)21(14-19)37(3,4)36/h5,7-8,13-14,17-18H,6,9-12,15H2,1-4H3,(H,29,30,31)/t17-/m0/s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3H-isoindol-1-one?
2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3H-isoindol-1-one has a molecular weight of 549.64 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-5-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]-3H-isoindol-1-one is sourced from PubChem (CID 163415200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).