(2S)-2-cyclopropyl-2-[[2-([1,3]dioxolo[4,5-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

C21H21N5O4 — CID 126699951

IUPAC(2S)-2-cyclopropyl-2-[[2-([1,3]dioxolo[4,5-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(-c1ccnc4c1OCO4)n3CCCO2)C1CC1
InChIInChI=1S/C21H21N5O4/c22-19(27)16(11-2-3-11)24-12-8-14-17-15(9-12)28-7-1-6-26(17)20(25-14)13-4-5-23-21-18(13)29-10-30-21/h4-5,8-9,11,16,24H,1-3,6-7,10H2,(H2,22,27)/t16-/m0/s1
InChIKeyVBWAVUPHWUOYQZ-INIZCTEOSA-N
MW407.43 g/mol
LogP2.29
Rot. Bonds5

About (2S)-2-cyclopropyl-2-[[2-([1,3]dioxolo[4,5-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-([1,3]dioxolo[4,5-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 126699951) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-[[2-([1,3]dioxolo[4,5-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-([1,3]dioxolo[4,5-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 CID126699951
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name(2S)-2-cyclopropyl-2-[[2-([1,3]dioxolo[4,5-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(-c1ccnc4c1OCO4)n3CCCO2)C1CC1
InChIInChI=1S/C21H21N5O4/c22-19(27)16(11-2-3-11)24-12-8-14-17-15(9-12)28-7-1-6-26(17)20(25-14)13-4-5-23-21-18(13)29-10-30-21/h4-5,8-9,11,16,24H,1-3,6-7,10H2,(H2,22,27)/t16-/m0/s1
InChIKeyVBWAVUPHWUOYQZ-INIZCTEOSA-N
XLogP2.29
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-cyclopropyl-2-[[2-([1,3]dioxolo[4,5-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

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 (2S)-2-cyclopropyl-2-[[2-([1,3]dioxolo[4,5-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-([1,3]dioxolo[4,5-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 126699951) is (2S)-2-cyclopropyl-2-[[2-([1,3]dioxolo[4,5-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-([1,3]dioxolo[4,5-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-([1,3]dioxolo[4,5-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(-c1ccnc4c1OCO4)n3CCCO2)C1CC1.
What is the InChIKey of (2S)-2-cyclopropyl-2-[[2-([1,3]dioxolo[4,5-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 VBWAVUPHWUOYQZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N5O4/c22-19(27)16(11-2-3-11)24-12-8-14-17-15(9-12)28-7-1-6-26(17)20(25-14)13-4-5-23-21-18(13)29-10-30-21/h4-5,8-9,11,16,24H,1-3,6-7,10H2,(H2,22,27)/t16-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-2-[[2-([1,3]dioxolo[4,5-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-([1,3]dioxolo[4,5-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 407.43 g/mol, XLogP of 2.29, 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-([1,3]dioxolo[4,5-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 126699951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).