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

C21H23N5O2 — CID 126699943

IUPAC(2S)-2-cyclopropyl-2-[[2-(4-methyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
SMILESCc1ccncc1-c1nc2cc(N[C@H](C(N)=O)C3CC3)cc3c2n1CCCO3
InChIInChI=1S/C21H23N5O2/c1-12-5-6-23-11-15(12)21-25-16-9-14(24-18(20(22)27)13-3-4-13)10-17-19(16)26(21)7-2-8-28-17/h5-6,9-11,13,18,24H,2-4,7-8H2,1H3,(H2,22,27)/t18-/m0/s1
InChIKeyZRVXKGVGPHWXOM-SFHVURJKSA-N
MW377.45 g/mol
LogP2.87
Rot. Bonds5

About (2S)-2-cyclopropyl-2-[[2-(4-methyl-3-pyridinyl)-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-(4-methyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide (PubChem CID 126699943) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-[[2-(4-methyl-3-pyridinyl)-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-(4-methyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
PubChem CID126699943
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name(2S)-2-cyclopropyl-2-[[2-(4-methyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
SMILESCc1ccncc1-c1nc2cc(N[C@H](C(N)=O)C3CC3)cc3c2n1CCCO3
InChIInChI=1S/C21H23N5O2/c1-12-5-6-23-11-15(12)21-25-16-9-14(24-18(20(22)27)13-3-4-13)10-17-19(16)26(21)7-2-8-28-17/h5-6,9-11,13,18,24H,2-4,7-8H2,1H3,(H2,22,27)/t18-/m0/s1
InChIKeyZRVXKGVGPHWXOM-SFHVURJKSA-N
XLogP2.87
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-cyclopropyl-2-[[2-(4-methyl-3-pyridinyl)-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-(4-methyl-3-pyridinyl)-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-(4-methyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide (CID 126699943) is (2S)-2-cyclopropyl-2-[[2-(4-methyl-3-pyridinyl)-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-(4-methyl-3-pyridinyl)-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-(4-methyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide is Cc1ccncc1-c1nc2cc(N[C@H](C(N)=O)C3CC3)cc3c2n1CCCO3.
What is the InChIKey of (2S)-2-cyclopropyl-2-[[2-(4-methyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide?
The InChIKey is ZRVXKGVGPHWXOM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-12-5-6-23-11-15(12)21-25-16-9-14(24-18(20(22)27)13-3-4-13)10-17-19(16)26(21)7-2-8-28-17/h5-6,9-11,13,18,24H,2-4,7-8H2,1H3,(H2,22,27)/t18-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-2-[[2-(4-methyl-3-pyridinyl)-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-(4-methyl-3-pyridinyl)-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 377.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-2-[[2-(4-methyl-3-pyridinyl)-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 126699943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).