(2S)-2-[[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide

C21H21N7O3 — CID 126700512

IUPAC(2S)-2-[[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
SMILESC[C@H](Oc1cc2c3c(c1)nc(-c1ccc(-c4ncn[nH]4)cn1)n3CCCCO2)C(N)=O
InChIInChI=1S/C21H21N7O3/c1-12(19(22)29)31-14-8-16-18-17(9-14)30-7-3-2-6-28(18)21(26-16)15-5-4-13(10-23-15)20-24-11-25-27-20/h4-5,8-12H,2-3,6-7H2,1H3,(H2,22,29)(H,24,25,27)/t12-/m0/s1
InChIKeySFIUNLKXBNSMLB-LBPRGKRZSA-N
MW419.45 g/mol
LogP2.31
Rot. Bonds5

About (2S)-2-[[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide

(2S)-2-[[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide (PubChem CID 126700512) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is (2S)-2-[[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
PubChem CID126700512
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Name(2S)-2-[[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
SMILESC[C@H](Oc1cc2c3c(c1)nc(-c1ccc(-c4ncn[nH]4)cn1)n3CCCCO2)C(N)=O
InChIInChI=1S/C21H21N7O3/c1-12(19(22)29)31-14-8-16-18-17(9-14)30-7-3-2-6-28(18)21(26-16)15-5-4-13(10-23-15)20-24-11-25-27-20/h4-5,8-12H,2-3,6-7H2,1H3,(H2,22,29)(H,24,25,27)/t12-/m0/s1
InChIKeySFIUNLKXBNSMLB-LBPRGKRZSA-N
XLogP2.31
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The IUPAC name of (2S)-2-[[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide (CID 126700512) is (2S)-2-[[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide.
What is the SMILES notation for (2S)-2-[[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The canonical SMILES for (2S)-2-[[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide is C[C@H](Oc1cc2c3c(c1)nc(-c1ccc(-c4ncn[nH]4)cn1)n3CCCCO2)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The InChIKey is SFIUNLKXBNSMLB-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-12(19(22)29)31-14-8-16-18-17(9-14)30-7-3-2-6-28(18)21(26-16)15-5-4-13(10-23-15)20-24-11-25-27-20/h4-5,8-12H,2-3,6-7H2,1H3,(H2,22,29)(H,24,25,27)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
(2S)-2-[[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide has a molecular weight of 419.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide is sourced from PubChem (CID 126700512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).