2-[(1S)-1-cyclopropylethyl]-7-(1,2-dihydroxyethyl)-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3H-isoindol-1-one

C25H28N4O3 — CID 146546327

IUPAC2-[(1S)-1-cyclopropylethyl]-7-(1,2-dihydroxyethyl)-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3H-isoindol-1-one
SMILESCc1nc(-c2cc(-c3cc4c(c(C(O)CO)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)[nH]c1C
InChIInChI=1S/C25H28N4O3/c1-13-14(2)28-24(27-13)21-10-17(6-7-26-21)18-8-19-11-29(15(3)16-4-5-16)25(32)23(19)20(9-18)22(31)12-30/h6-10,15-16,22,30-31H,4-5,11-12H2,1-3H3,(H,27,28)/t15-,22?/m0/s1
InChIKeyLOFRPVUYFSNTBW-UEDXYCIISA-N
MW432.52 g/mol
LogP3.54
Rot. Bonds6

About 2-[(1S)-1-cyclopropylethyl]-7-(1,2-dihydroxyethyl)-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3H-isoindol-1-one

2-[(1S)-1-cyclopropylethyl]-7-(1,2-dihydroxyethyl)-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3H-isoindol-1-one (PubChem CID 146546327) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-7-(1,2-dihydroxyethyl)-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-7-(1,2-dihydroxyethyl)-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3H-isoindol-1-one
PubChem CID146546327
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name2-[(1S)-1-cyclopropylethyl]-7-(1,2-dihydroxyethyl)-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3H-isoindol-1-one
SMILESCc1nc(-c2cc(-c3cc4c(c(C(O)CO)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)[nH]c1C
InChIInChI=1S/C25H28N4O3/c1-13-14(2)28-24(27-13)21-10-17(6-7-26-21)18-8-19-11-29(15(3)16-4-5-16)25(32)23(19)20(9-18)22(31)12-30/h6-10,15-16,22,30-31H,4-5,11-12H2,1-3H3,(H,27,28)/t15-,22?/m0/s1
InChIKeyLOFRPVUYFSNTBW-UEDXYCIISA-N
XLogP3.54
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-7-(1,2-dihydroxyethyl)-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-7-(1,2-dihydroxyethyl)-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3H-isoindol-1-one (CID 146546327) is 2-[(1S)-1-cyclopropylethyl]-7-(1,2-dihydroxyethyl)-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-7-(1,2-dihydroxyethyl)-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-7-(1,2-dihydroxyethyl)-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3H-isoindol-1-one is Cc1nc(-c2cc(-c3cc4c(c(C(O)CO)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2)[nH]c1C.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-7-(1,2-dihydroxyethyl)-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3H-isoindol-1-one?
The InChIKey is LOFRPVUYFSNTBW-UEDXYCIISA-N. The full InChI is InChI=1S/C25H28N4O3/c1-13-14(2)28-24(27-13)21-10-17(6-7-26-21)18-8-19-11-29(15(3)16-4-5-16)25(32)23(19)20(9-18)22(31)12-30/h6-10,15-16,22,30-31H,4-5,11-12H2,1-3H3,(H,27,28)/t15-,22?/m0/s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-7-(1,2-dihydroxyethyl)-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3H-isoindol-1-one?
2-[(1S)-1-cyclopropylethyl]-7-(1,2-dihydroxyethyl)-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3H-isoindol-1-one has a molecular weight of 432.52 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropylethyl]-7-(1,2-dihydroxyethyl)-5-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 146546327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).