2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-cyclopentyl-N-[(4-methoxyphenyl)methyl]acetamide

C21H29N5O4 — CID 51598768

IUPAC2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-cyclopentyl-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CN(C(=O)CN2C(=O)N[C@@H]3[C@H]2N(C)C(=O)N3C)C2CCCC2)cc1
InChIInChI=1S/C21H29N5O4/c1-23-18-19(24(2)21(23)29)26(20(28)22-18)13-17(27)25(15-6-4-5-7-15)12-14-8-10-16(30-3)11-9-14/h8-11,15,18-19H,4-7,12-13H2,1-3H3,(H,22,28)/t18-,19-/m0/s1
InChIKeyGJXUCZGNIPHGEP-OALUTQOASA-N
MW415.49 g/mol
LogP1.64
Rot. Bonds6

About 2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-cyclopentyl-N-[(4-methoxyphenyl)methyl]acetamide

2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-cyclopentyl-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 51598768) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-cyclopentyl-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-cyclopentyl-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID51598768
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-cyclopentyl-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CN(C(=O)CN2C(=O)N[C@@H]3[C@H]2N(C)C(=O)N3C)C2CCCC2)cc1
InChIInChI=1S/C21H29N5O4/c1-23-18-19(24(2)21(23)29)26(20(28)22-18)13-17(27)25(15-6-4-5-7-15)12-14-8-10-16(30-3)11-9-14/h8-11,15,18-19H,4-7,12-13H2,1-3H3,(H,22,28)/t18-,19-/m0/s1
InChIKeyGJXUCZGNIPHGEP-OALUTQOASA-N
XLogP1.64
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-cyclopentyl-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-cyclopentyl-N-[(4-methoxyphenyl)methyl]acetamide (CID 51598768) is 2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-cyclopentyl-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-cyclopentyl-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-cyclopentyl-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CN(C(=O)CN2C(=O)N[C@@H]3[C@H]2N(C)C(=O)N3C)C2CCCC2)cc1.
What is the InChIKey of 2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-cyclopentyl-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is GJXUCZGNIPHGEP-OALUTQOASA-N. The full InChI is InChI=1S/C21H29N5O4/c1-23-18-19(24(2)21(23)29)26(20(28)22-18)13-17(27)25(15-6-4-5-7-15)12-14-8-10-16(30-3)11-9-14/h8-11,15,18-19H,4-7,12-13H2,1-3H3,(H,22,28)/t18-,19-/m0/s1.
What are the key properties of 2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-cyclopentyl-N-[(4-methoxyphenyl)methyl]acetamide?
2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-cyclopentyl-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 415.49 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-cyclopentyl-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 51598768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).