(2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide

C21H22ClN5O3 — CID 126700491

IUPAC(2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESCOc1ncc(-c2nc3cc(N[C@H](C(N)=O)C4CC4)cc4c3n2CCCO4)cc1Cl
InChIInChI=1S/C21H22ClN5O3/c1-29-21-14(22)7-12(10-24-21)20-26-15-8-13(25-17(19(23)28)11-3-4-11)9-16-18(15)27(20)5-2-6-30-16/h7-11,17,25H,2-6H2,1H3,(H2,23,28)/t17-/m0/s1
InChIKeyLARQZYGJSWPGRB-KRWDZBQOSA-N
MW427.89 g/mol
LogP3.22
Rot. Bonds6

About (2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide

(2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (PubChem CID 126700491) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is (2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
PubChem CID126700491
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name(2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESCOc1ncc(-c2nc3cc(N[C@H](C(N)=O)C4CC4)cc4c3n2CCCO4)cc1Cl
InChIInChI=1S/C21H22ClN5O3/c1-29-21-14(22)7-12(10-24-21)20-26-15-8-13(25-17(19(23)28)11-3-4-11)9-16-18(15)27(20)5-2-6-30-16/h7-11,17,25H,2-6H2,1H3,(H2,23,28)/t17-/m0/s1
InChIKeyLARQZYGJSWPGRB-KRWDZBQOSA-N
XLogP3.22
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The IUPAC name of (2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (CID 126700491) is (2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide.
What is the SMILES notation for (2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The canonical SMILES for (2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide is COc1ncc(-c2nc3cc(N[C@H](C(N)=O)C4CC4)cc4c3n2CCCO4)cc1Cl.
What is the InChIKey of (2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The InChIKey is LARQZYGJSWPGRB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-29-21-14(22)7-12(10-24-21)20-26-15-8-13(25-17(19(23)28)11-3-4-11)9-16-18(15)27(20)5-2-6-30-16/h7-11,17,25H,2-6H2,1H3,(H2,23,28)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
(2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide has a molecular weight of 427.89 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide is sourced from PubChem (CID 126700491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).