15-amino-N-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide

C23H20N4O4S — CID 86763875

IUPAC15-amino-N-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide
SMILESCO/N=C(\C)c1cccc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCCO5)c1
InChIInChI=1S/C23H20N4O4S/c1-12(27-29-2)13-4-3-5-15(8-13)25-22(28)21-20(24)16-9-14-10-18-19(31-7-6-30-18)11-17(14)26-23(16)32-21/h3-5,8-11H,6-7,24H2,1-2H3,(H,25,28)/b27-12+
InChIKeyHGMMPZMZENHVKY-KKMKTNMSSA-N
MW448.50 g/mol
LogP4.43
Rot. Bonds4

About 15-amino-N-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide

15-amino-N-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide (PubChem CID 86763875) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is 15-amino-N-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide.

Molecular Properties

Compound Name15-amino-N-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide
PubChem CID86763875
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name15-amino-N-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide
SMILESCO/N=C(\C)c1cccc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCCO5)c1
InChIInChI=1S/C23H20N4O4S/c1-12(27-29-2)13-4-3-5-15(8-13)25-22(28)21-20(24)16-9-14-10-18-19(31-7-6-30-18)11-17(14)26-23(16)32-21/h3-5,8-11H,6-7,24H2,1-2H3,(H,25,28)/b27-12+
InChIKeyHGMMPZMZENHVKY-KKMKTNMSSA-N
XLogP4.43
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 15-amino-N-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide?
The IUPAC name of 15-amino-N-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide (CID 86763875) is 15-amino-N-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide.
What is the SMILES notation for 15-amino-N-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide?
The canonical SMILES for 15-amino-N-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide is CO/N=C(\C)c1cccc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCCO5)c1.
What is the InChIKey of 15-amino-N-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide?
The InChIKey is HGMMPZMZENHVKY-KKMKTNMSSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-12(27-29-2)13-4-3-5-15(8-13)25-22(28)21-20(24)16-9-14-10-18-19(31-7-6-30-18)11-17(14)26-23(16)32-21/h3-5,8-11H,6-7,24H2,1-2H3,(H,25,28)/b27-12+.
What are the key properties of 15-amino-N-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide?
15-amino-N-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-amino-N-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4,7-dioxa-13-thia-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,8,10,12(16),14-hexaene-14-carboxamide is sourced from PubChem (CID 86763875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).