2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N,N-di(propan-2-yl)acetamide

About 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N,N-di(propan-2-yl)acetamide

2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N,N-di(propan-2-yl)acetamide (PubChem CID 90727705) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name	2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N,N-di(propan-2-yl)acetamide
PubChem CID	90727705
Molecular Formula	C27H30FN3O3
Molecular Weight	463.55 g/mol
Exact Mass	463.23
IUPAC Name	2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N,N-di(propan-2-yl)acetamide
SMILES	CC(C)N(C(=O)Cc1c2cc(Cc3ccc(F)cc3)cnc2c(O)c2c(O)n(C)cc12)C(C)C
InChI	InChI=1S/C27H30FN3O3/c1-15(2)31(16(3)4)23(32)12-20-21-11-18(10-17-6-8-19(28)9-7-17)13-29-25(21)26(33)24-22(20)14-30(5)27(24)34/h6-9,11,13-16,33-34H,10,12H2,1-5H3
InChIKey	WCJMKULCURTDNW-UHFFFAOYSA-N
XLogP	5.06
TPSA	78.59 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N,N-di(propan-2-yl)acetamide?

The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N,N-di(propan-2-yl)acetamide (CID 90727705) is 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N,N-di(propan-2-yl)acetamide.

What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N,N-di(propan-2-yl)acetamide?

The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)Cc1c2cc(Cc3ccc(F)cc3)cnc2c(O)c2c(O)n(C)cc12)C(C)C.

What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N,N-di(propan-2-yl)acetamide?

The InChIKey is WCJMKULCURTDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-15(2)31(16(3)4)23(32)12-20-21-11-18(10-17-6-8-19(28)9-7-17)13-29-25(21)26(33)24-22(20)14-30(5)27(24)34/h6-9,11,13-16,33-34H,10,12H2,1-5H3.

What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N,N-di(propan-2-yl)acetamide?

2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 463.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 90727705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).