(2S)-2-cyclopropyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide

C22H23N5O4 — CID 126701232

IUPAC(2S)-2-cyclopropyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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(-c1cnc4c(c1)OCCO4)n3CCCO2)C1CC1
InChIInChI=1S/C22H23N5O4/c23-20(28)18(12-2-3-12)25-14-9-15-19-16(10-14)29-5-1-4-27(19)21(26-15)13-8-17-22(24-11-13)31-7-6-30-17/h8-12,18,25H,1-7H2,(H2,23,28)/t18-/m0/s1
InChIKeyXZBWFMISEXAZNN-SFHVURJKSA-N
MW421.46 g/mol
LogP2.33
Rot. Bonds5

About (2S)-2-cyclopropyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide (PubChem CID 126701232) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
PubChem CID126701232
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name(2S)-2-cyclopropyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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(-c1cnc4c(c1)OCCO4)n3CCCO2)C1CC1
InChIInChI=1S/C22H23N5O4/c23-20(28)18(12-2-3-12)25-14-9-15-19-16(10-14)29-5-1-4-27(19)21(26-15)13-8-17-22(24-11-13)31-7-6-30-17/h8-12,18,25H,1-7H2,(H2,23,28)/t18-/m0/s1
InChIKeyXZBWFMISEXAZNN-SFHVURJKSA-N
XLogP2.33
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-cyclopropyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide (CID 126701232) is (2S)-2-cyclopropyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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(-c1cnc4c(c1)OCCO4)n3CCCO2)C1CC1.
What is the InChIKey of (2S)-2-cyclopropyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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 XZBWFMISEXAZNN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N5O4/c23-20(28)18(12-2-3-12)25-14-9-15-19-16(10-14)29-5-1-4-27(19)21(26-15)13-8-17-22(24-11-13)31-7-6-30-17/h8-12,18,25H,1-7H2,(H2,23,28)/t18-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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 421.46 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-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 126701232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).