[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-(3,3-dimethylbutyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone

C30H37FN4O2 — CID 71253212

IUPAC[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-(3,3-dimethylbutyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
SMILESCC(C)(C)CCc1cccc(C(=O)N2CC[C@H](F)C2)c1-c1ccc2nc(N)c(N3CCOCC3)cc2c1
InChIInChI=1S/C30H37FN4O2/c1-30(2,3)11-9-20-5-4-6-24(29(36)35-12-10-23(31)19-35)27(20)21-7-8-25-22(17-21)18-26(28(32)33-25)34-13-15-37-16-14-34/h4-8,17-18,23H,9-16,19H2,1-3H3,(H2,32,33)/t23-/m0/s1
InChIKeyMQHAKPCETAPAGW-QHCPKHFHSA-N
MW504.65 g/mol
LogP5.48
Rot. Bonds5

About [2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-(3,3-dimethylbutyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone

[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-(3,3-dimethylbutyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone (PubChem CID 71253212) has the molecular formula C30H37FN4O2 and a molecular weight of 504.65 g/mol. Its IUPAC name is [2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-(3,3-dimethylbutyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-(3,3-dimethylbutyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
PubChem CID71253212
Molecular FormulaC30H37FN4O2
Molecular Weight504.65 g/mol
Exact Mass504.29
IUPAC Name[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-(3,3-dimethylbutyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
SMILESCC(C)(C)CCc1cccc(C(=O)N2CC[C@H](F)C2)c1-c1ccc2nc(N)c(N3CCOCC3)cc2c1
InChIInChI=1S/C30H37FN4O2/c1-30(2,3)11-9-20-5-4-6-24(29(36)35-12-10-23(31)19-35)27(20)21-7-8-25-22(17-21)18-26(28(32)33-25)34-13-15-37-16-14-34/h4-8,17-18,23H,9-16,19H2,1-3H3,(H2,32,33)/t23-/m0/s1
InChIKeyMQHAKPCETAPAGW-QHCPKHFHSA-N
XLogP5.48
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-(3,3-dimethylbutyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The IUPAC name of [2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-(3,3-dimethylbutyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone (CID 71253212) is [2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-(3,3-dimethylbutyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-(3,3-dimethylbutyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-(3,3-dimethylbutyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone is CC(C)(C)CCc1cccc(C(=O)N2CC[C@H](F)C2)c1-c1ccc2nc(N)c(N3CCOCC3)cc2c1.
What is the InChIKey of [2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-(3,3-dimethylbutyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The InChIKey is MQHAKPCETAPAGW-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H37FN4O2/c1-30(2,3)11-9-20-5-4-6-24(29(36)35-12-10-23(31)19-35)27(20)21-7-8-25-22(17-21)18-26(28(32)33-25)34-13-15-37-16-14-34/h4-8,17-18,23H,9-16,19H2,1-3H3,(H2,32,33)/t23-/m0/s1.
What are the key properties of [2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-(3,3-dimethylbutyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-(3,3-dimethylbutyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone has a molecular weight of 504.65 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-(3,3-dimethylbutyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 71253212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).