N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-6-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinolin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide

C30H27FN6O3 — CID 167142824

IUPACN-[(4aS)-3-(5-fluoropyrimidin-2-yl)-6-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinolin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
SMILESCc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc3c(c2)C(=O)C[C@H]2CN(c4ncc(F)cn4)CCN32)n1C
InChIInChI=1S/C30H27FN6O3/c1-18-12-23(19-6-4-3-5-7-19)27(35(18)2)28(39)29(40)34-21-8-9-25-24(13-21)26(38)14-22-17-36(10-11-37(22)25)30-32-15-20(31)16-33-30/h3-9,12-13,15-16,22H,10-11,14,17H2,1-2H3,(H,34,40)/t22-/m0/s1
InChIKeyNUWKOTIXEQRIHQ-QFIPXVFZSA-N
MW538.58 g/mol
LogP4.03
Rot. Bonds5

About N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-6-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinolin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide

N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-6-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinolin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide (PubChem CID 167142824) has the molecular formula C30H27FN6O3 and a molecular weight of 538.58 g/mol. Its IUPAC name is N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-6-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinolin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[(4aS)-3-(5-fluoropyrimidin-2-yl)-6-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinolin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
PubChem CID167142824
Molecular FormulaC30H27FN6O3
Molecular Weight538.58 g/mol
Exact Mass538.21
IUPAC NameN-[(4aS)-3-(5-fluoropyrimidin-2-yl)-6-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinolin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide
SMILESCc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc3c(c2)C(=O)C[C@H]2CN(c4ncc(F)cn4)CCN32)n1C
InChIInChI=1S/C30H27FN6O3/c1-18-12-23(19-6-4-3-5-7-19)27(35(18)2)28(39)29(40)34-21-8-9-25-24(13-21)26(38)14-22-17-36(10-11-37(22)25)30-32-15-20(31)16-33-30/h3-9,12-13,15-16,22H,10-11,14,17H2,1-2H3,(H,34,40)/t22-/m0/s1
InChIKeyNUWKOTIXEQRIHQ-QFIPXVFZSA-N
XLogP4.03
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-6-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinolin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide?
The IUPAC name of N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-6-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinolin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide (CID 167142824) is N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-6-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinolin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide.
What is the SMILES notation for N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-6-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinolin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide?
The canonical SMILES for N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-6-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinolin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide is Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc3c(c2)C(=O)C[C@H]2CN(c4ncc(F)cn4)CCN32)n1C.
What is the InChIKey of N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-6-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinolin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide?
The InChIKey is NUWKOTIXEQRIHQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H27FN6O3/c1-18-12-23(19-6-4-3-5-7-19)27(35(18)2)28(39)29(40)34-21-8-9-25-24(13-21)26(38)14-22-17-36(10-11-37(22)25)30-32-15-20(31)16-33-30/h3-9,12-13,15-16,22H,10-11,14,17H2,1-2H3,(H,34,40)/t22-/m0/s1.
What are the key properties of N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-6-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinolin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide?
N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-6-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinolin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide has a molecular weight of 538.58 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS)-3-(5-fluoropyrimidin-2-yl)-6-oxo-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinolin-8-yl]-2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetamide is sourced from PubChem (CID 167142824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).