(1R,4R,8S)-4-methyl-3-(5-oxo-2H-furan-3-yl)-8-[[6-(tetrazol-1-yl)-3-pyridinyl]methylamino]-3-azatricyclo[4.4.0.01,5]decan-2-one

C21H23N7O3 — CID 144885521

IUPAC(1R,4R,8S)-4-methyl-3-(5-oxo-2H-furan-3-yl)-8-[[6-(tetrazol-1-yl)-3-pyridinyl]methylamino]-3-azatricyclo[4.4.0.01,5]decan-2-one
SMILESCC1C2C3C[C@@H](NCc4ccc(-n5cnnn5)nc4)CC[C@@]32C(=O)N1C1=CC(=O)OC1
InChIInChI=1S/C21H23N7O3/c1-12-19-16-6-14(22-8-13-2-3-17(23-9-13)27-11-24-25-26-27)4-5-21(16,19)20(30)28(12)15-7-18(29)31-10-15/h2-3,7,9,11-12,14,16,19,22H,4-6,8,10H2,1H3/t12?,14-,16?,19?,21+/m0/s1
InChIKeyZUCKIEWFQQRZQW-STFZTYOJSA-N
MW421.46 g/mol
LogP0.60
Rot. Bonds5

About (1R,4R,8S)-4-methyl-3-(5-oxo-2H-furan-3-yl)-8-[[6-(tetrazol-1-yl)-3-pyridinyl]methylamino]-3-azatricyclo[4.4.0.01,5]decan-2-one

(1R,4R,8S)-4-methyl-3-(5-oxo-2H-furan-3-yl)-8-[[6-(tetrazol-1-yl)-3-pyridinyl]methylamino]-3-azatricyclo[4.4.0.01,5]decan-2-one (PubChem CID 144885521) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is (1R,4R,8S)-4-methyl-3-(5-oxo-2H-furan-3-yl)-8-[[6-(tetrazol-1-yl)-3-pyridinyl]methylamino]-3-azatricyclo[4.4.0.01,5]decan-2-one.

Molecular Properties

Compound Name(1R,4R,8S)-4-methyl-3-(5-oxo-2H-furan-3-yl)-8-[[6-(tetrazol-1-yl)-3-pyridinyl]methylamino]-3-azatricyclo[4.4.0.01,5]decan-2-one
PubChem CID144885521
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name(1R,4R,8S)-4-methyl-3-(5-oxo-2H-furan-3-yl)-8-[[6-(tetrazol-1-yl)-3-pyridinyl]methylamino]-3-azatricyclo[4.4.0.01,5]decan-2-one
SMILESCC1C2C3C[C@@H](NCc4ccc(-n5cnnn5)nc4)CC[C@@]32C(=O)N1C1=CC(=O)OC1
InChIInChI=1S/C21H23N7O3/c1-12-19-16-6-14(22-8-13-2-3-17(23-9-13)27-11-24-25-26-27)4-5-21(16,19)20(30)28(12)15-7-18(29)31-10-15/h2-3,7,9,11-12,14,16,19,22H,4-6,8,10H2,1H3/t12?,14-,16?,19?,21+/m0/s1
InChIKeyZUCKIEWFQQRZQW-STFZTYOJSA-N
XLogP0.60
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,4R,8S)-4-methyl-3-(5-oxo-2H-furan-3-yl)-8-[[6-(tetrazol-1-yl)-3-pyridinyl]methylamino]-3-azatricyclo[4.4.0.01,5]decan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4R,8S)-4-methyl-3-(5-oxo-2H-furan-3-yl)-8-[[6-(tetrazol-1-yl)-3-pyridinyl]methylamino]-3-azatricyclo[4.4.0.01,5]decan-2-one?
The IUPAC name of (1R,4R,8S)-4-methyl-3-(5-oxo-2H-furan-3-yl)-8-[[6-(tetrazol-1-yl)-3-pyridinyl]methylamino]-3-azatricyclo[4.4.0.01,5]decan-2-one (CID 144885521) is (1R,4R,8S)-4-methyl-3-(5-oxo-2H-furan-3-yl)-8-[[6-(tetrazol-1-yl)-3-pyridinyl]methylamino]-3-azatricyclo[4.4.0.01,5]decan-2-one.
What is the SMILES notation for (1R,4R,8S)-4-methyl-3-(5-oxo-2H-furan-3-yl)-8-[[6-(tetrazol-1-yl)-3-pyridinyl]methylamino]-3-azatricyclo[4.4.0.01,5]decan-2-one?
The canonical SMILES for (1R,4R,8S)-4-methyl-3-(5-oxo-2H-furan-3-yl)-8-[[6-(tetrazol-1-yl)-3-pyridinyl]methylamino]-3-azatricyclo[4.4.0.01,5]decan-2-one is CC1C2C3C[C@@H](NCc4ccc(-n5cnnn5)nc4)CC[C@@]32C(=O)N1C1=CC(=O)OC1.
What is the InChIKey of (1R,4R,8S)-4-methyl-3-(5-oxo-2H-furan-3-yl)-8-[[6-(tetrazol-1-yl)-3-pyridinyl]methylamino]-3-azatricyclo[4.4.0.01,5]decan-2-one?
The InChIKey is ZUCKIEWFQQRZQW-STFZTYOJSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-12-19-16-6-14(22-8-13-2-3-17(23-9-13)27-11-24-25-26-27)4-5-21(16,19)20(30)28(12)15-7-18(29)31-10-15/h2-3,7,9,11-12,14,16,19,22H,4-6,8,10H2,1H3/t12?,14-,16?,19?,21+/m0/s1.
What are the key properties of (1R,4R,8S)-4-methyl-3-(5-oxo-2H-furan-3-yl)-8-[[6-(tetrazol-1-yl)-3-pyridinyl]methylamino]-3-azatricyclo[4.4.0.01,5]decan-2-one?
(1R,4R,8S)-4-methyl-3-(5-oxo-2H-furan-3-yl)-8-[[6-(tetrazol-1-yl)-3-pyridinyl]methylamino]-3-azatricyclo[4.4.0.01,5]decan-2-one has a molecular weight of 421.46 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,8S)-4-methyl-3-(5-oxo-2H-furan-3-yl)-8-[[6-(tetrazol-1-yl)-3-pyridinyl]methylamino]-3-azatricyclo[4.4.0.01,5]decan-2-one is sourced from PubChem (CID 144885521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).