[(7S)-7-methoxy-12-methyl-10,13-dioxo-11-(propylamino)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

C18H24N4O5 — CID 16746586

IUPAC[(7S)-7-methoxy-12-methyl-10,13-dioxo-11-(propylamino)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
SMILESCCCNC1=C(C)C(=O)C2=C(C1=O)C(COC(N)=O)[C@]1(OC)C3NC3CN21
InChIInChI=1S/C18H24N4O5/c1-4-5-20-12-8(2)14(23)13-11(15(12)24)9(7-27-17(19)25)18(26-3)16-10(21-16)6-22(13)18/h9-10,16,20-21H,4-7H2,1-3H3,(H2,19,25)/t9?,10?,16?,18-/m0/s1
InChIKeyMFUIQIIDSGSITA-UZCGSTIGSA-N
MW376.41 g/mol
LogP-0.61
Rot. Bonds6

About [(7S)-7-methoxy-12-methyl-10,13-dioxo-11-(propylamino)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

[(7S)-7-methoxy-12-methyl-10,13-dioxo-11-(propylamino)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate (PubChem CID 16746586) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is [(7S)-7-methoxy-12-methyl-10,13-dioxo-11-(propylamino)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate.

Molecular Properties

Compound Name[(7S)-7-methoxy-12-methyl-10,13-dioxo-11-(propylamino)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
PubChem CID16746586
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name[(7S)-7-methoxy-12-methyl-10,13-dioxo-11-(propylamino)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
SMILESCCCNC1=C(C)C(=O)C2=C(C1=O)C(COC(N)=O)[C@]1(OC)C3NC3CN21
InChIInChI=1S/C18H24N4O5/c1-4-5-20-12-8(2)14(23)13-11(15(12)24)9(7-27-17(19)25)18(26-3)16-10(21-16)6-22(13)18/h9-10,16,20-21H,4-7H2,1-3H3,(H2,19,25)/t9?,10?,16?,18-/m0/s1
InChIKeyMFUIQIIDSGSITA-UZCGSTIGSA-N
XLogP-0.61
TPSA132.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of [(7S)-7-methoxy-12-methyl-10,13-dioxo-11-(propylamino)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
The IUPAC name of [(7S)-7-methoxy-12-methyl-10,13-dioxo-11-(propylamino)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate (CID 16746586) is [(7S)-7-methoxy-12-methyl-10,13-dioxo-11-(propylamino)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate.
What is the SMILES notation for [(7S)-7-methoxy-12-methyl-10,13-dioxo-11-(propylamino)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
The canonical SMILES for [(7S)-7-methoxy-12-methyl-10,13-dioxo-11-(propylamino)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate is CCCNC1=C(C)C(=O)C2=C(C1=O)C(COC(N)=O)[C@]1(OC)C3NC3CN21.
What is the InChIKey of [(7S)-7-methoxy-12-methyl-10,13-dioxo-11-(propylamino)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
The InChIKey is MFUIQIIDSGSITA-UZCGSTIGSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-4-5-20-12-8(2)14(23)13-11(15(12)24)9(7-27-17(19)25)18(26-3)16-10(21-16)6-22(13)18/h9-10,16,20-21H,4-7H2,1-3H3,(H2,19,25)/t9?,10?,16?,18-/m0/s1.
What are the key properties of [(7S)-7-methoxy-12-methyl-10,13-dioxo-11-(propylamino)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
[(7S)-7-methoxy-12-methyl-10,13-dioxo-11-(propylamino)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate has a molecular weight of 376.41 g/mol, XLogP of -0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-methoxy-12-methyl-10,13-dioxo-11-(propylamino)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate is sourced from PubChem (CID 16746586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).