3-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanamide

C17H18N4O3 — CID 24757440

IUPAC3-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanamide
SMILESNC(=O)CC[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1=O
InChIInChI=1S/C17H18N4O3/c18-15(22)6-5-12-17(24)21-8-13-10(7-14(21)16(23)20-12)9-3-1-2-4-11(9)19-13/h1-4,12,14,19H,5-8H2,(H2,18,22)(H,20,23)/t12-,14-/m0/s1
InChIKeyYFFKCRMNBSTNGU-JSGCOSHPSA-N
MW326.36 g/mol
LogP0.19
Rot. Bonds3

About 3-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanamide

3-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanamide (PubChem CID 24757440) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanamide.

Molecular Properties

Compound Name3-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanamide
PubChem CID24757440
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name3-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanamide
SMILESNC(=O)CC[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1=O
InChIInChI=1S/C17H18N4O3/c18-15(22)6-5-12-17(24)21-8-13-10(7-14(21)16(23)20-12)9-3-1-2-4-11(9)19-13/h1-4,12,14,19H,5-8H2,(H2,18,22)(H,20,23)/t12-,14-/m0/s1
InChIKeyYFFKCRMNBSTNGU-JSGCOSHPSA-N
XLogP0.19
TPSA108.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanamide?
The IUPAC name of 3-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanamide (CID 24757440) is 3-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanamide.
What is the SMILES notation for 3-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanamide?
The canonical SMILES for 3-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanamide is NC(=O)CC[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1=O.
What is the InChIKey of 3-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanamide?
The InChIKey is YFFKCRMNBSTNGU-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H18N4O3/c18-15(22)6-5-12-17(24)21-8-13-10(7-14(21)16(23)20-12)9-3-1-2-4-11(9)19-13/h1-4,12,14,19H,5-8H2,(H2,18,22)(H,20,23)/t12-,14-/m0/s1.
What are the key properties of 3-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanamide?
3-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanamide has a molecular weight of 326.36 g/mol, XLogP of 0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S,8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanamide is sourced from PubChem (CID 24757440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).