1-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]-3-methylpyrrolidin-3-ol

C26H30F3N5O — CID 175304916

IUPAC1-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]-3-methylpyrrolidin-3-ol
SMILESCc1nc(NC(C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCC(C)(O)C3)c3c(c2n1)CCC3
InChIInChI=1S/C26H30F3N5O/c1-14(16-9-17(26(27,28)29)11-18(30)10-16)31-24-21-12-22(34-8-7-25(3,35)13-34)19-5-4-6-20(19)23(21)32-15(2)33-24/h9-12,14,35H,4-8,13,30H2,1-3H3,(H,31,32,33)
InChIKeyQNKJLSCORSAPLF-UHFFFAOYSA-N
MW485.55 g/mol
LogP5.16
Rot. Bonds4

About 1-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]-3-methylpyrrolidin-3-ol

1-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]-3-methylpyrrolidin-3-ol (PubChem CID 175304916) has the molecular formula C26H30F3N5O and a molecular weight of 485.55 g/mol. Its IUPAC name is 1-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]-3-methylpyrrolidin-3-ol
PubChem CID175304916
Molecular FormulaC26H30F3N5O
Molecular Weight485.55 g/mol
Exact Mass485.24
IUPAC Name1-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]-3-methylpyrrolidin-3-ol
SMILESCc1nc(NC(C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCC(C)(O)C3)c3c(c2n1)CCC3
InChIInChI=1S/C26H30F3N5O/c1-14(16-9-17(26(27,28)29)11-18(30)10-16)31-24-21-12-22(34-8-7-25(3,35)13-34)19-5-4-6-20(19)23(21)32-15(2)33-24/h9-12,14,35H,4-8,13,30H2,1-3H3,(H,31,32,33)
InChIKeyQNKJLSCORSAPLF-UHFFFAOYSA-N
XLogP5.16
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]-3-methylpyrrolidin-3-ol (CID 175304916) is 1-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]-3-methylpyrrolidin-3-ol is Cc1nc(NC(C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCC(C)(O)C3)c3c(c2n1)CCC3.
What is the InChIKey of 1-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]-3-methylpyrrolidin-3-ol?
The InChIKey is QNKJLSCORSAPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O/c1-14(16-9-17(26(27,28)29)11-18(30)10-16)31-24-21-12-22(34-8-7-25(3,35)13-34)19-5-4-6-20(19)23(21)32-15(2)33-24/h9-12,14,35H,4-8,13,30H2,1-3H3,(H,31,32,33).
What are the key properties of 1-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]-3-methylpyrrolidin-3-ol?
1-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]-3-methylpyrrolidin-3-ol has a molecular weight of 485.55 g/mol, XLogP of 5.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-6-yl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 175304916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).