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(2S,6R)-4-(1,3-benzodioxole-5-carbonyl)-11-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C29H32N6O7 — CID 155919383

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S,6R)-4-(1,3-benzodioxole-5-carbonyl)-11-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESO=C1NCCN(C(=O)CCc2n[nH]c(=O)[nH]2)CCCOc2cccc(c2)[C@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@H]12
InChIInChI=1S/C29H32N6O7/c36-26(8-7-25-31-29(39)33-32-25)34-10-2-12-40-20-4-1-3-18(13-20)21-15-35(16-22(21)27(37)30-9-11-34)28(38)19-5-6-23-24(14-19)42-17-41-23/h1,3-6,13-14,21-22H,2,7-12,15-17H2,(H,30,37)(H2,31,32,33,39)/t21-,22+/m1/s1
InChIKeyABPSKMZRIPFHTL-YADHBBJMSA-N
MW576.61 g/mol
LogP1.04
Rot. Bonds4

About (2S,6R)-4-(1,3-benzodioxole-5-carbonyl)-11-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

(2S,6R)-4-(1,3-benzodioxole-5-carbonyl)-11-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 155919383) has the molecular formula C29H32N6O7 and a molecular weight of 576.61 g/mol. Its IUPAC name is (2S,6R)-4-(1,3-benzodioxole-5-carbonyl)-11-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

Compound Name(2S,6R)-4-(1,3-benzodioxole-5-carbonyl)-11-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
PubChem CID155919383
Molecular FormulaC29H32N6O7
Molecular Weight576.61 g/mol
Exact Mass576.23
IUPAC Name(2S,6R)-4-(1,3-benzodioxole-5-carbonyl)-11-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESO=C1NCCN(C(=O)CCc2n[nH]c(=O)[nH]2)CCCOc2cccc(c2)[C@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@H]12
InChIInChI=1S/C29H32N6O7/c36-26(8-7-25-31-29(39)33-32-25)34-10-2-12-40-20-4-1-3-18(13-20)21-15-35(16-22(21)27(37)30-9-11-34)28(38)19-5-6-23-24(14-19)42-17-41-23/h1,3-6,13-14,21-22H,2,7-12,15-17H2,(H,30,37)(H2,31,32,33,39)/t21-,22+/m1/s1
InChIKeyABPSKMZRIPFHTL-YADHBBJMSA-N
XLogP1.04
TPSA158.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.61
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,6R)-4-(1,3-benzodioxole-5-carbonyl)-11-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(1,3-benzodioxole-5-carbonyl)-11-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The IUPAC name of (2S,6R)-4-(1,3-benzodioxole-5-carbonyl)-11-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 155919383) is (2S,6R)-4-(1,3-benzodioxole-5-carbonyl)-11-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.
What is the SMILES notation for (2S,6R)-4-(1,3-benzodioxole-5-carbonyl)-11-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The canonical SMILES for (2S,6R)-4-(1,3-benzodioxole-5-carbonyl)-11-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is O=C1NCCN(C(=O)CCc2n[nH]c(=O)[nH]2)CCCOc2cccc(c2)[C@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@H]12.
What is the InChIKey of (2S,6R)-4-(1,3-benzodioxole-5-carbonyl)-11-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The InChIKey is ABPSKMZRIPFHTL-YADHBBJMSA-N. The full InChI is InChI=1S/C29H32N6O7/c36-26(8-7-25-31-29(39)33-32-25)34-10-2-12-40-20-4-1-3-18(13-20)21-15-35(16-22(21)27(37)30-9-11-34)28(38)19-5-6-23-24(14-19)42-17-41-23/h1,3-6,13-14,21-22H,2,7-12,15-17H2,(H,30,37)(H2,31,32,33,39)/t21-,22+/m1/s1.
What are the key properties of (2S,6R)-4-(1,3-benzodioxole-5-carbonyl)-11-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
(2S,6R)-4-(1,3-benzodioxole-5-carbonyl)-11-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 576.61 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(1,3-benzodioxole-5-carbonyl)-11-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 155919383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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