2'-amino-6-(3-methoxy-6,7-dimethylcyclohepta-2,4-dien-1-yl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one

C24H31N3O3 — CID 123555397

IUPAC2'-amino-6-(3-methoxy-6,7-dimethylcyclohepta-2,4-dien-1-yl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
SMILESCOC1=CC(c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)C(C)C(C)C=C1
InChIInChI=1S/C24H31N3O3/c1-14-7-9-17(29-6)12-18(15(14)2)16-8-10-20-19(11-16)24(13-23(3,4)30-20)21(28)27(5)22(25)26-24/h7-12,14-15,18H,13H2,1-6H3,(H2,25,26)
InChIKeyGKQRVFZNPVSONH-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.69
Rot. Bonds2

About 2'-amino-6-(3-methoxy-6,7-dimethylcyclohepta-2,4-dien-1-yl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one

2'-amino-6-(3-methoxy-6,7-dimethylcyclohepta-2,4-dien-1-yl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one (PubChem CID 123555397) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2'-amino-6-(3-methoxy-6,7-dimethylcyclohepta-2,4-dien-1-yl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one.

Molecular Properties

Compound Name2'-amino-6-(3-methoxy-6,7-dimethylcyclohepta-2,4-dien-1-yl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
PubChem CID123555397
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name2'-amino-6-(3-methoxy-6,7-dimethylcyclohepta-2,4-dien-1-yl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
SMILESCOC1=CC(c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)C(C)C(C)C=C1
InChIInChI=1S/C24H31N3O3/c1-14-7-9-17(29-6)12-18(15(14)2)16-8-10-20-19(11-16)24(13-23(3,4)30-20)21(28)27(5)22(25)26-24/h7-12,14-15,18H,13H2,1-6H3,(H2,25,26)
InChIKeyGKQRVFZNPVSONH-UHFFFAOYSA-N
XLogP3.69
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-6-(3-methoxy-6,7-dimethylcyclohepta-2,4-dien-1-yl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one?
The IUPAC name of 2'-amino-6-(3-methoxy-6,7-dimethylcyclohepta-2,4-dien-1-yl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one (CID 123555397) is 2'-amino-6-(3-methoxy-6,7-dimethylcyclohepta-2,4-dien-1-yl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one.
What is the SMILES notation for 2'-amino-6-(3-methoxy-6,7-dimethylcyclohepta-2,4-dien-1-yl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one?
The canonical SMILES for 2'-amino-6-(3-methoxy-6,7-dimethylcyclohepta-2,4-dien-1-yl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one is COC1=CC(c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)C(C)C(C)C=C1.
What is the InChIKey of 2'-amino-6-(3-methoxy-6,7-dimethylcyclohepta-2,4-dien-1-yl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one?
The InChIKey is GKQRVFZNPVSONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-14-7-9-17(29-6)12-18(15(14)2)16-8-10-20-19(11-16)24(13-23(3,4)30-20)21(28)27(5)22(25)26-24/h7-12,14-15,18H,13H2,1-6H3,(H2,25,26).
What are the key properties of 2'-amino-6-(3-methoxy-6,7-dimethylcyclohepta-2,4-dien-1-yl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one?
2'-amino-6-(3-methoxy-6,7-dimethylcyclohepta-2,4-dien-1-yl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one has a molecular weight of 409.53 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-6-(3-methoxy-6,7-dimethylcyclohepta-2,4-dien-1-yl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one is sourced from PubChem (CID 123555397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).