5-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylpyrrolidin-2-one;yttrium

C20H32NOY- — CID 59043407

IUPAC5-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylpyrrolidin-2-one;yttrium
SMILES[H]/[C-]=C1/CCC[C@@]2(C)C1CC[C@@H]2C(C)CCC1CC(C)C(=O)N1.[Y]
InChIInChI=1S/C20H32NO.Y/c1-13-6-5-11-20(4)17(13)9-10-18(20)14(2)7-8-16-12-15(3)19(22)21-16;/h1,14-18H,5-12H2,2-4H3,(H,21,22);/q-1;/t14?,15?,16?,17?,18-,20+;/m1./s1
InChIKeyAFGBTZJKOKYYQN-CQUIFFLTSA-N
MW391.39 g/mol
LogP4.50
Rot. Bonds4

About 5-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylpyrrolidin-2-one;yttrium

5-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylpyrrolidin-2-one;yttrium (PubChem CID 59043407) has the molecular formula C20H32NOY- and a molecular weight of 391.39 g/mol. Its IUPAC name is 5-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylpyrrolidin-2-one;yttrium.

Molecular Properties

Compound Name5-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylpyrrolidin-2-one;yttrium
PubChem CID59043407
Molecular FormulaC20H32NOY-
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name5-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylpyrrolidin-2-one;yttrium
SMILES[H]/[C-]=C1/CCC[C@@]2(C)C1CC[C@@H]2C(C)CCC1CC(C)C(=O)N1.[Y]
InChIInChI=1S/C20H32NO.Y/c1-13-6-5-11-20(4)17(13)9-10-18(20)14(2)7-8-16-12-15(3)19(22)21-16;/h1,14-18H,5-12H2,2-4H3,(H,21,22);/q-1;/t14?,15?,16?,17?,18-,20+;/m1./s1
InChIKeyAFGBTZJKOKYYQN-CQUIFFLTSA-N
XLogP4.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylpyrrolidin-2-one;yttrium?
The IUPAC name of 5-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylpyrrolidin-2-one;yttrium (CID 59043407) is 5-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylpyrrolidin-2-one;yttrium.
What is the SMILES notation for 5-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylpyrrolidin-2-one;yttrium?
The canonical SMILES for 5-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylpyrrolidin-2-one;yttrium is [H]/[C-]=C1/CCC[C@@]2(C)C1CC[C@@H]2C(C)CCC1CC(C)C(=O)N1.[Y].
What is the InChIKey of 5-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylpyrrolidin-2-one;yttrium?
The InChIKey is AFGBTZJKOKYYQN-CQUIFFLTSA-N. The full InChI is InChI=1S/C20H32NO.Y/c1-13-6-5-11-20(4)17(13)9-10-18(20)14(2)7-8-16-12-15(3)19(22)21-16;/h1,14-18H,5-12H2,2-4H3,(H,21,22);/q-1;/t14?,15?,16?,17?,18-,20+;/m1./s1.
What are the key properties of 5-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylpyrrolidin-2-one;yttrium?
5-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylpyrrolidin-2-one;yttrium has a molecular weight of 391.39 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylpyrrolidin-2-one;yttrium is sourced from PubChem (CID 59043407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).