(10R)-4-acetyl-8-[(E)-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate

C23H23N5O6 — CID 59952929

IUPAC(10R)-4-acetyl-8-[(E)-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate
SMILESCC(=O)N1CC2CC(/C=C3\CCN(c4ccc[n+](CC(N)=O)c4)C3=O)=C(C(=O)[O-])N3C(=O)C1[C@@H]23
InChIInChI=1S/C23H23N5O6/c1-12(29)27-9-15-8-14(19(23(33)34)28-18(15)20(27)22(28)32)7-13-4-6-26(21(13)31)16-3-2-5-25(10-16)11-17(24)30/h2-3,5,7,10,15,18,20H,4,6,8-9,11H2,1H3,(H2-,24,30,33,34)/b13-7+/t15?,18-,20?/m1/s1
InChIKeyPXYUNNNCNWULRH-HNBVLVMWSA-N
MW465.47 g/mol
LogP-2.41
Rot. Bonds5

About (10R)-4-acetyl-8-[(E)-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate

(10R)-4-acetyl-8-[(E)-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate (PubChem CID 59952929) has the molecular formula C23H23N5O6 and a molecular weight of 465.47 g/mol. Its IUPAC name is (10R)-4-acetyl-8-[(E)-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate.

Molecular Properties

Compound Name(10R)-4-acetyl-8-[(E)-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate
PubChem CID59952929
Molecular FormulaC23H23N5O6
Molecular Weight465.47 g/mol
Exact Mass465.16
IUPAC Name(10R)-4-acetyl-8-[(E)-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate
SMILESCC(=O)N1CC2CC(/C=C3\CCN(c4ccc[n+](CC(N)=O)c4)C3=O)=C(C(=O)[O-])N3C(=O)C1[C@@H]23
InChIInChI=1S/C23H23N5O6/c1-12(29)27-9-15-8-14(19(23(33)34)28-18(15)20(27)22(28)32)7-13-4-6-26(21(13)31)16-3-2-5-25(10-16)11-17(24)30/h2-3,5,7,10,15,18,20H,4,6,8-9,11H2,1H3,(H2-,24,30,33,34)/b13-7+/t15?,18-,20?/m1/s1
InChIKeyPXYUNNNCNWULRH-HNBVLVMWSA-N
XLogP-2.41
TPSA148.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 5-2.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10R)-4-acetyl-8-[(E)-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate?
The IUPAC name of (10R)-4-acetyl-8-[(E)-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate (CID 59952929) is (10R)-4-acetyl-8-[(E)-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate.
What is the SMILES notation for (10R)-4-acetyl-8-[(E)-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate?
The canonical SMILES for (10R)-4-acetyl-8-[(E)-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate is CC(=O)N1CC2CC(/C=C3\CCN(c4ccc[n+](CC(N)=O)c4)C3=O)=C(C(=O)[O-])N3C(=O)C1[C@@H]23.
What is the InChIKey of (10R)-4-acetyl-8-[(E)-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate?
The InChIKey is PXYUNNNCNWULRH-HNBVLVMWSA-N. The full InChI is InChI=1S/C23H23N5O6/c1-12(29)27-9-15-8-14(19(23(33)34)28-18(15)20(27)22(28)32)7-13-4-6-26(21(13)31)16-3-2-5-25(10-16)11-17(24)30/h2-3,5,7,10,15,18,20H,4,6,8-9,11H2,1H3,(H2-,24,30,33,34)/b13-7+/t15?,18-,20?/m1/s1.
What are the key properties of (10R)-4-acetyl-8-[(E)-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate?
(10R)-4-acetyl-8-[(E)-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate has a molecular weight of 465.47 g/mol, XLogP of -2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-4-acetyl-8-[(E)-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate is sourced from PubChem (CID 59952929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).