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

C23H23N7O2 — CID 126701266

IUPAC(2S)-2-cyclopropyl-2-[[2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-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(-c1ccc(-c4ncn[nH]4)cc1)n3CCCO2)C1CC1
InChIInChI=1S/C23H23N7O2/c24-21(31)19(13-2-3-13)27-16-10-17-20-18(11-16)32-9-1-8-30(20)23(28-17)15-6-4-14(5-7-15)22-25-12-26-29-22/h4-7,10-13,19,27H,1-3,8-9H2,(H2,24,31)(H,25,26,29)/t19-/m0/s1
InChIKeyMGFDFJKZVJYVQU-IBGZPJMESA-N
MW429.48 g/mol
LogP2.95
Rot. Bonds6

About (2S)-2-cyclopropyl-2-[[2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-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-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide (PubChem CID 126701266) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-[[2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-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-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
PubChem CID126701266
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name(2S)-2-cyclopropyl-2-[[2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-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(-c1ccc(-c4ncn[nH]4)cc1)n3CCCO2)C1CC1
InChIInChI=1S/C23H23N7O2/c24-21(31)19(13-2-3-13)27-16-10-17-20-18(11-16)32-9-1-8-30(20)23(28-17)15-6-4-14(5-7-15)22-25-12-26-29-22/h4-7,10-13,19,27H,1-3,8-9H2,(H2,24,31)(H,25,26,29)/t19-/m0/s1
InChIKeyMGFDFJKZVJYVQU-IBGZPJMESA-N
XLogP2.95
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-cyclopropyl-2-[[2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-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-(1H-1,2,4-triazol-5-yl)phenyl]-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-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide (CID 126701266) is (2S)-2-cyclopropyl-2-[[2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-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-(1H-1,2,4-triazol-5-yl)phenyl]-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-(1H-1,2,4-triazol-5-yl)phenyl]-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(-c1ccc(-c4ncn[nH]4)cc1)n3CCCO2)C1CC1.
What is the InChIKey of (2S)-2-cyclopropyl-2-[[2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide?
The InChIKey is MGFDFJKZVJYVQU-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23N7O2/c24-21(31)19(13-2-3-13)27-16-10-17-20-18(11-16)32-9-1-8-30(20)23(28-17)15-6-4-14(5-7-15)22-25-12-26-29-22/h4-7,10-13,19,27H,1-3,8-9H2,(H2,24,31)(H,25,26,29)/t19-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-2-[[2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-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-(1H-1,2,4-triazol-5-yl)phenyl]-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 429.48 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-2-[[2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-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 126701266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).