8,8,9-triamino-9-(8,9,9-triamino-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C18H24N6O6 — CID 163951311

IUPAC8,8,9-triamino-9-(8,9,9-triamino-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESNC1(N)C2CC(C3C(=O)OC(=O)C32)C1(N)C1(N)C2CC(C3C(=O)OC(=O)C32)C1(N)N
InChIInChI=1S/C18H24N6O6/c19-15(3-1-5(17(15,21)22)9-7(3)11(25)29-13(9)27)16(20)4-2-6(18(16,23)24)10-8(4)12(26)30-14(10)28/h3-10H,1-2,19-24H2
InChIKeyRZNWZMKBXQLXTN-UHFFFAOYSA-N
MW420.43 g/mol
LogP-4.46
Rot. Bonds1

About 8,8,9-triamino-9-(8,9,9-triamino-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione

8,8,9-triamino-9-(8,9,9-triamino-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 163951311) has the molecular formula C18H24N6O6 and a molecular weight of 420.43 g/mol. Its IUPAC name is 8,8,9-triamino-9-(8,9,9-triamino-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name8,8,9-triamino-9-(8,9,9-triamino-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID163951311
Molecular FormulaC18H24N6O6
Molecular Weight420.43 g/mol
Exact Mass420.18
IUPAC Name8,8,9-triamino-9-(8,9,9-triamino-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESNC1(N)C2CC(C3C(=O)OC(=O)C32)C1(N)C1(N)C2CC(C3C(=O)OC(=O)C32)C1(N)N
InChIInChI=1S/C18H24N6O6/c19-15(3-1-5(17(15,21)22)9-7(3)11(25)29-13(9)27)16(20)4-2-6(18(16,23)24)10-8(4)12(26)30-14(10)28/h3-10H,1-2,19-24H2
InChIKeyRZNWZMKBXQLXTN-UHFFFAOYSA-N
XLogP-4.46
TPSA242.86 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500420.43
LogP ≤ 5-4.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 8,8,9-triamino-9-(8,9,9-triamino-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

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CID 149335878
(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone
CID 59360185
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
CID 122607722
CID 122607722
CID 140695051
CID 140695051
CID 90088887
CID 90088887
(1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione
CID 14781082
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048070
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
CID 130369269
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 157351568
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048036
4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
CID 20681928

Frequently Asked Questions

What is the IUPAC name of 8,8,9-triamino-9-(8,9,9-triamino-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 8,8,9-triamino-9-(8,9,9-triamino-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 163951311) is 8,8,9-triamino-9-(8,9,9-triamino-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 8,8,9-triamino-9-(8,9,9-triamino-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 8,8,9-triamino-9-(8,9,9-triamino-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione is NC1(N)C2CC(C3C(=O)OC(=O)C32)C1(N)C1(N)C2CC(C3C(=O)OC(=O)C32)C1(N)N.
What is the InChIKey of 8,8,9-triamino-9-(8,9,9-triamino-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is RZNWZMKBXQLXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O6/c19-15(3-1-5(17(15,21)22)9-7(3)11(25)29-13(9)27)16(20)4-2-6(18(16,23)24)10-8(4)12(26)30-14(10)28/h3-10H,1-2,19-24H2.
What are the key properties of 8,8,9-triamino-9-(8,9,9-triamino-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
8,8,9-triamino-9-(8,9,9-triamino-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 420.43 g/mol, XLogP of -4.46, 1 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,9-triamino-9-(8,9,9-triamino-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 163951311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).