(2S)-2-cyclopropyl-3-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide

C24H24N4O3 — CID 160868189

IUPAC(2S)-2-cyclopropyl-3-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide
SMILESNC(=O)[C@@H](Cc1cc2c3c(c1)nc(-c1ccc4c(c1)C(=O)NC4)n3CCCO2)C1CC1
InChIInChI=1S/C24H24N4O3/c25-22(29)17(14-2-3-14)8-13-9-19-21-20(10-13)31-7-1-6-28(21)23(27-19)15-4-5-16-12-26-24(30)18(16)11-15/h4-5,9-11,14,17H,1-3,6-8,12H2,(H2,25,29)(H,26,30)/t17-/m0/s1
InChIKeySLKGCZSORJNHTO-KRWDZBQOSA-N
MW416.48 g/mol
LogP2.78
Rot. Bonds5

About (2S)-2-cyclopropyl-3-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide

(2S)-2-cyclopropyl-3-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide (PubChem CID 160868189) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-3-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-3-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide
PubChem CID160868189
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name(2S)-2-cyclopropyl-3-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide
SMILESNC(=O)[C@@H](Cc1cc2c3c(c1)nc(-c1ccc4c(c1)C(=O)NC4)n3CCCO2)C1CC1
InChIInChI=1S/C24H24N4O3/c25-22(29)17(14-2-3-14)8-13-9-19-21-20(10-13)31-7-1-6-28(21)23(27-19)15-4-5-16-12-26-24(30)18(16)11-15/h4-5,9-11,14,17H,1-3,6-8,12H2,(H2,25,29)(H,26,30)/t17-/m0/s1
InChIKeySLKGCZSORJNHTO-KRWDZBQOSA-N
XLogP2.78
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-3-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide?
The IUPAC name of (2S)-2-cyclopropyl-3-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide (CID 160868189) is (2S)-2-cyclopropyl-3-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide.
What is the SMILES notation for (2S)-2-cyclopropyl-3-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide?
The canonical SMILES for (2S)-2-cyclopropyl-3-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide is NC(=O)[C@@H](Cc1cc2c3c(c1)nc(-c1ccc4c(c1)C(=O)NC4)n3CCCO2)C1CC1.
What is the InChIKey of (2S)-2-cyclopropyl-3-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide?
The InChIKey is SLKGCZSORJNHTO-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24N4O3/c25-22(29)17(14-2-3-14)8-13-9-19-21-20(10-13)31-7-1-6-28(21)23(27-19)15-4-5-16-12-26-24(30)18(16)11-15/h4-5,9-11,14,17H,1-3,6-8,12H2,(H2,25,29)(H,26,30)/t17-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-3-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide?
(2S)-2-cyclopropyl-3-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide has a molecular weight of 416.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-3-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide is sourced from PubChem (CID 160868189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).