(2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide

C21H22ClN5O3 — CID 175082994

IUPAC(2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESCOc1ncc(-c2[nH]c3cc(N[C@H](C(N)=O)C4CC4)cc4c3c2NCCO4)cc1Cl
InChIInChI=1S/C21H22ClN5O3/c1-29-21-13(22)6-11(9-25-21)17-19-16-14(27-17)7-12(8-15(16)30-5-4-24-19)26-18(20(23)28)10-2-3-10/h6-10,18,24,26-27H,2-5H2,1H3,(H2,23,28)/t18-/m0/s1
InChIKeyLLRJFPIBXDXLBH-SFHVURJKSA-N
MW427.89 g/mol
LogP3.37
Rot. Bonds6

About (2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide

(2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (PubChem CID 175082994) 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-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
PubChem CID175082994
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name(2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESCOc1ncc(-c2[nH]c3cc(N[C@H](C(N)=O)C4CC4)cc4c3c2NCCO4)cc1Cl
InChIInChI=1S/C21H22ClN5O3/c1-29-21-13(22)6-11(9-25-21)17-19-16-14(27-17)7-12(8-15(16)30-5-4-24-19)26-18(20(23)28)10-2-3-10/h6-10,18,24,26-27H,2-5H2,1H3,(H2,23,28)/t18-/m0/s1
InChIKeyLLRJFPIBXDXLBH-SFHVURJKSA-N
XLogP3.37
TPSA114.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(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-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The IUPAC name of (2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (CID 175082994) is (2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(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-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The canonical SMILES for (2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide is COc1ncc(-c2[nH]c3cc(N[C@H](C(N)=O)C4CC4)cc4c3c2NCCO4)cc1Cl.
What is the InChIKey of (2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The InChIKey is LLRJFPIBXDXLBH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-29-21-13(22)6-11(9-25-21)17-19-16-14(27-17)7-12(8-15(16)30-5-4-24-19)26-18(20(23)28)10-2-3-10/h6-10,18,24,26-27H,2-5H2,1H3,(H2,23,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
(2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide has a molecular weight of 427.89 g/mol, XLogP of 3.37, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-chloro-6-methoxy-3-pyridinyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide is sourced from PubChem (CID 175082994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).