(4S,6S,7R,8S)-11-amino-8-(hydroxymethyl)-7-methoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-10,13-dione

C14H17N3O4 — CID 10424358

IUPAC(4S,6S,7R,8S)-11-amino-8-(hydroxymethyl)-7-methoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-10,13-dione
SMILESCO[C@@]12[C@H](CO)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12
InChIInChI=1S/C14H17N3O4/c1-5-9(15)12(20)8-6(4-18)14(21-2)13-7(16-13)3-17(14)10(8)11(5)19/h6-7,13,16,18H,3-4,15H2,1-2H3/t6-,7+,13+,14-/m1/s1
InChIKeyOUADMZZEIRSDSG-NKFUZKMXSA-N
MW291.31 g/mol
LogP-1.75
Rot. Bonds2

About (4S,6S,7R,8S)-11-amino-8-(hydroxymethyl)-7-methoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-10,13-dione

(4S,6S,7R,8S)-11-amino-8-(hydroxymethyl)-7-methoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-10,13-dione (PubChem CID 10424358) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (4S,6S,7R,8S)-11-amino-8-(hydroxymethyl)-7-methoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-10,13-dione.

Molecular Properties

Compound Name(4S,6S,7R,8S)-11-amino-8-(hydroxymethyl)-7-methoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-10,13-dione
PubChem CID10424358
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(4S,6S,7R,8S)-11-amino-8-(hydroxymethyl)-7-methoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-10,13-dione
SMILESCO[C@@]12[C@H](CO)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12
InChIInChI=1S/C14H17N3O4/c1-5-9(15)12(20)8-6(4-18)14(21-2)13-7(16-13)3-17(14)10(8)11(5)19/h6-7,13,16,18H,3-4,15H2,1-2H3/t6-,7+,13+,14-/m1/s1
InChIKeyOUADMZZEIRSDSG-NKFUZKMXSA-N
XLogP-1.75
TPSA114.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-1.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4S,6S,7R,8S)-11-amino-8-(hydroxymethyl)-7-methoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-10,13-dione with MolForge

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Related Compounds

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[(4R,6R,7S,8R)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
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[(7S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
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[(7R)-11-(3-hydroxypropylamino)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
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[(7R)-7-methoxy-12-methyl-10,13-dioxo-11-(prop-2-ynylamino)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
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Frequently Asked Questions

What is the IUPAC name of (4S,6S,7R,8S)-11-amino-8-(hydroxymethyl)-7-methoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-10,13-dione?
The IUPAC name of (4S,6S,7R,8S)-11-amino-8-(hydroxymethyl)-7-methoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-10,13-dione (CID 10424358) is (4S,6S,7R,8S)-11-amino-8-(hydroxymethyl)-7-methoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-10,13-dione.
What is the SMILES notation for (4S,6S,7R,8S)-11-amino-8-(hydroxymethyl)-7-methoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-10,13-dione?
The canonical SMILES for (4S,6S,7R,8S)-11-amino-8-(hydroxymethyl)-7-methoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-10,13-dione is CO[C@@]12[C@H](CO)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12.
What is the InChIKey of (4S,6S,7R,8S)-11-amino-8-(hydroxymethyl)-7-methoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-10,13-dione?
The InChIKey is OUADMZZEIRSDSG-NKFUZKMXSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-5-9(15)12(20)8-6(4-18)14(21-2)13-7(16-13)3-17(14)10(8)11(5)19/h6-7,13,16,18H,3-4,15H2,1-2H3/t6-,7+,13+,14-/m1/s1.
What are the key properties of (4S,6S,7R,8S)-11-amino-8-(hydroxymethyl)-7-methoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-10,13-dione?
(4S,6S,7R,8S)-11-amino-8-(hydroxymethyl)-7-methoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-10,13-dione has a molecular weight of 291.31 g/mol, XLogP of -1.75, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,7R,8S)-11-amino-8-(hydroxymethyl)-7-methoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-10,13-dione is sourced from PubChem (CID 10424358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).