(2S)-2-cyclopropyl-2-[[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]amino]acetamide

C23H23N5O3 — CID 126700671

IUPAC(2S)-2-cyclopropyl-2-[[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]amino]acetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4c(c1)C(=O)NC4)n3CCCO2)C1CC1
InChIInChI=1S/C23H23N5O3/c24-21(29)19(12-2-3-12)26-15-9-17-20-18(10-15)31-7-1-6-28(20)22(27-17)13-4-5-14-11-25-23(30)16(14)8-13/h4-5,8-10,12,19,26H,1-3,6-7,11H2,(H2,24,29)(H,25,30)/t19-/m0/s1
InChIKeyMAUURNOTBZUZOC-IBGZPJMESA-N
MW417.47 g/mol
LogP2.40
Rot. Bonds5

About (2S)-2-cyclopropyl-2-[[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]amino]acetamide

(2S)-2-cyclopropyl-2-[[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]amino]acetamide (PubChem CID 126700671) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-[[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]amino]acetamide.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-2-[[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]amino]acetamide
PubChem CID126700671
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name(2S)-2-cyclopropyl-2-[[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]amino]acetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4c(c1)C(=O)NC4)n3CCCO2)C1CC1
InChIInChI=1S/C23H23N5O3/c24-21(29)19(12-2-3-12)26-15-9-17-20-18(10-15)31-7-1-6-28(20)22(27-17)13-4-5-14-11-25-23(30)16(14)8-13/h4-5,8-10,12,19,26H,1-3,6-7,11H2,(H2,24,29)(H,25,30)/t19-/m0/s1
InChIKeyMAUURNOTBZUZOC-IBGZPJMESA-N
XLogP2.40
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-cyclopropyl-2-[[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]amino]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-2-[[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]amino]acetamide?
The IUPAC name of (2S)-2-cyclopropyl-2-[[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]amino]acetamide (CID 126700671) is (2S)-2-cyclopropyl-2-[[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]amino]acetamide.
What is the SMILES notation for (2S)-2-cyclopropyl-2-[[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]amino]acetamide?
The canonical SMILES for (2S)-2-cyclopropyl-2-[[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]amino]acetamide is NC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4c(c1)C(=O)NC4)n3CCCO2)C1CC1.
What is the InChIKey of (2S)-2-cyclopropyl-2-[[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]amino]acetamide?
The InChIKey is MAUURNOTBZUZOC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23N5O3/c24-21(29)19(12-2-3-12)26-15-9-17-20-18(10-15)31-7-1-6-28(20)22(27-17)13-4-5-14-11-25-23(30)16(14)8-13/h4-5,8-10,12,19,26H,1-3,6-7,11H2,(H2,24,29)(H,25,30)/t19-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-2-[[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]amino]acetamide?
(2S)-2-cyclopropyl-2-[[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]amino]acetamide has a molecular weight of 417.47 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-2-[[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]amino]acetamide is sourced from PubChem (CID 126700671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).