[(1S,2R,4R)-4-methyl-2-propan-2-ylcyclohexyl] (1R,6S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate

C26H31ClN4O4 — CID 71051578

IUPAC[(1S,2R,4R)-4-methyl-2-propan-2-ylcyclohexyl] (1R,6S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCc1c(N2C(=O)[C@@H]3C4C[C@H](CN4C(=O)O[C@H]4CC[C@@H](C)C[C@@H]4C(C)C)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C26H31ClN4O4/c1-13(2)18-9-14(3)5-8-21(18)35-26(34)29-12-17-10-20(29)23-24(32)31(25(33)30(17)23)19-7-6-16(11-28)22(27)15(19)4/h6-7,13-14,17-18,20-21,23H,5,8-10,12H2,1-4H3/t14-,17-,18-,20?,21+,23+/m1/s1
InChIKeyNVJYZGIDPXUDDD-WQMBADFHSA-N
MW499.01 g/mol
LogP4.71
Rot. Bonds3

About [(1S,2R,4R)-4-methyl-2-propan-2-ylcyclohexyl] (1R,6S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate

[(1S,2R,4R)-4-methyl-2-propan-2-ylcyclohexyl] (1R,6S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 71051578) has the molecular formula C26H31ClN4O4 and a molecular weight of 499.01 g/mol. Its IUPAC name is [(1S,2R,4R)-4-methyl-2-propan-2-ylcyclohexyl] (1R,6S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Name[(1S,2R,4R)-4-methyl-2-propan-2-ylcyclohexyl] (1R,6S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID71051578
Molecular FormulaC26H31ClN4O4
Molecular Weight499.01 g/mol
Exact Mass498.20
IUPAC Name[(1S,2R,4R)-4-methyl-2-propan-2-ylcyclohexyl] (1R,6S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCc1c(N2C(=O)[C@@H]3C4C[C@H](CN4C(=O)O[C@H]4CC[C@@H](C)C[C@@H]4C(C)C)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C26H31ClN4O4/c1-13(2)18-9-14(3)5-8-21(18)35-26(34)29-12-17-10-20(29)23-24(32)31(25(33)30(17)23)19-7-6-16(11-28)22(27)15(19)4/h6-7,13-14,17-18,20-21,23H,5,8-10,12H2,1-4H3/t14-,17-,18-,20?,21+,23+/m1/s1
InChIKeyNVJYZGIDPXUDDD-WQMBADFHSA-N
XLogP4.71
TPSA93.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,4R)-4-methyl-2-propan-2-ylcyclohexyl] (1R,6S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-4-methyl-2-propan-2-ylcyclohexyl] (1R,6S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of [(1S,2R,4R)-4-methyl-2-propan-2-ylcyclohexyl] (1R,6S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate (CID 71051578) is [(1S,2R,4R)-4-methyl-2-propan-2-ylcyclohexyl] (1R,6S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for [(1S,2R,4R)-4-methyl-2-propan-2-ylcyclohexyl] (1R,6S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for [(1S,2R,4R)-4-methyl-2-propan-2-ylcyclohexyl] (1R,6S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate is Cc1c(N2C(=O)[C@@H]3C4C[C@H](CN4C(=O)O[C@H]4CC[C@@H](C)C[C@@H]4C(C)C)N3C2=O)ccc(C#N)c1Cl.
What is the InChIKey of [(1S,2R,4R)-4-methyl-2-propan-2-ylcyclohexyl] (1R,6S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is NVJYZGIDPXUDDD-WQMBADFHSA-N. The full InChI is InChI=1S/C26H31ClN4O4/c1-13(2)18-9-14(3)5-8-21(18)35-26(34)29-12-17-10-20(29)23-24(32)31(25(33)30(17)23)19-7-6-16(11-28)22(27)15(19)4/h6-7,13-14,17-18,20-21,23H,5,8-10,12H2,1-4H3/t14-,17-,18-,20?,21+,23+/m1/s1.
What are the key properties of [(1S,2R,4R)-4-methyl-2-propan-2-ylcyclohexyl] (1R,6S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
[(1S,2R,4R)-4-methyl-2-propan-2-ylcyclohexyl] (1R,6S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 499.01 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-4-methyl-2-propan-2-ylcyclohexyl] (1R,6S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 71051578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).