(1R,8S)-4,5-dicyano-N-(3-methoxypropyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide

C18H21N5O2 — CID 98153118

IUPAC(1R,8S)-4,5-dicyano-N-(3-methoxypropyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCOCCCNC(=O)[C@@]12CC[C@H](c3nc(C#N)c(C#N)nc31)C2(C)C
InChIInChI=1S/C18H21N5O2/c1-17(2)11-5-6-18(17,16(24)21-7-4-8-25-3)15-14(11)22-12(9-19)13(10-20)23-15/h11H,4-8H2,1-3H3,(H,21,24)/t11-,18-/m1/s1
InChIKeyHWOHMPSGZMBVMI-ADLMAVQZSA-N
MW339.40 g/mol
LogP1.53
Rot. Bonds5

About (1R,8S)-4,5-dicyano-N-(3-methoxypropyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide

(1R,8S)-4,5-dicyano-N-(3-methoxypropyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (PubChem CID 98153118) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (1R,8S)-4,5-dicyano-N-(3-methoxypropyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name(1R,8S)-4,5-dicyano-N-(3-methoxypropyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
PubChem CID98153118
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name(1R,8S)-4,5-dicyano-N-(3-methoxypropyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
SMILESCOCCCNC(=O)[C@@]12CC[C@H](c3nc(C#N)c(C#N)nc31)C2(C)C
InChIInChI=1S/C18H21N5O2/c1-17(2)11-5-6-18(17,16(24)21-7-4-8-25-3)15-14(11)22-12(9-19)13(10-20)23-15/h11H,4-8H2,1-3H3,(H,21,24)/t11-,18-/m1/s1
InChIKeyHWOHMPSGZMBVMI-ADLMAVQZSA-N
XLogP1.53
TPSA111.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,8S)-4,5-dicyano-N-(3-methoxypropyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S)-4,5-dicyano-N-(3-methoxypropyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The IUPAC name of (1R,8S)-4,5-dicyano-N-(3-methoxypropyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide (CID 98153118) is (1R,8S)-4,5-dicyano-N-(3-methoxypropyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide.
What is the SMILES notation for (1R,8S)-4,5-dicyano-N-(3-methoxypropyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The canonical SMILES for (1R,8S)-4,5-dicyano-N-(3-methoxypropyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is COCCCNC(=O)[C@@]12CC[C@H](c3nc(C#N)c(C#N)nc31)C2(C)C.
What is the InChIKey of (1R,8S)-4,5-dicyano-N-(3-methoxypropyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
The InChIKey is HWOHMPSGZMBVMI-ADLMAVQZSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-17(2)11-5-6-18(17,16(24)21-7-4-8-25-3)15-14(11)22-12(9-19)13(10-20)23-15/h11H,4-8H2,1-3H3,(H,21,24)/t11-,18-/m1/s1.
What are the key properties of (1R,8S)-4,5-dicyano-N-(3-methoxypropyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide?
(1R,8S)-4,5-dicyano-N-(3-methoxypropyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-4,5-dicyano-N-(3-methoxypropyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide is sourced from PubChem (CID 98153118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).