5-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]pyridine-2-carboxamide

C21H22N6O3 — CID 126701264

IUPAC5-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]pyridine-2-carboxamide
SMILESNC(=O)c1ccc(-c2nc3cc(N[C@H](C(N)=O)C4CC4)cc4c3n2CCCO4)cn1
InChIInChI=1S/C21H22N6O3/c22-19(28)14-5-4-12(10-24-14)21-26-15-8-13(25-17(20(23)29)11-2-3-11)9-16-18(15)27(21)6-1-7-30-16/h4-5,8-11,17,25H,1-3,6-7H2,(H2,22,28)(H2,23,29)/t17-/m0/s1
InChIKeyHVSVSSQWXNHDMM-KRWDZBQOSA-N
MW406.45 g/mol
LogP1.66
Rot. Bonds6

About 5-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]pyridine-2-carboxamide

5-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]pyridine-2-carboxamide (PubChem CID 126701264) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 5-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]pyridine-2-carboxamide
PubChem CID126701264
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name5-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]pyridine-2-carboxamide
SMILESNC(=O)c1ccc(-c2nc3cc(N[C@H](C(N)=O)C4CC4)cc4c3n2CCCO4)cn1
InChIInChI=1S/C21H22N6O3/c22-19(28)14-5-4-12(10-24-14)21-26-15-8-13(25-17(20(23)29)11-2-3-11)9-16-18(15)27(21)6-1-7-30-16/h4-5,8-11,17,25H,1-3,6-7H2,(H2,22,28)(H2,23,29)/t17-/m0/s1
InChIKeyHVSVSSQWXNHDMM-KRWDZBQOSA-N
XLogP1.66
TPSA138.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]pyridine-2-carboxamide (CID 126701264) is 5-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]pyridine-2-carboxamide is NC(=O)c1ccc(-c2nc3cc(N[C@H](C(N)=O)C4CC4)cc4c3n2CCCO4)cn1.
What is the InChIKey of 5-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]pyridine-2-carboxamide?
The InChIKey is HVSVSSQWXNHDMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N6O3/c22-19(28)14-5-4-12(10-24-14)21-26-15-8-13(25-17(20(23)29)11-2-3-11)9-16-18(15)27(21)6-1-7-30-16/h4-5,8-11,17,25H,1-3,6-7H2,(H2,22,28)(H2,23,29)/t17-/m0/s1.
What are the key properties of 5-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]pyridine-2-carboxamide?
5-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]pyridine-2-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 126701264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).