(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

C33H43FN6O2 — CID 58620083

IUPAC(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESC[C@@H]1C(/N=C(/Nc2ccc3c(=O)n(CCc4ccc(F)cc4)c(=O)n(C)c3c2)N2CCN[C@@H](C)C2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C33H43FN6O2/c1-20-19-39(15-13-35-20)31(37-28-17-23-16-27(21(28)2)33(23,3)4)36-25-10-11-26-29(18-25)38(5)32(42)40(30(26)41)14-12-22-6-8-24(34)9-7-22/h6-11,18,20-21,23,27-28,35H,12-17,19H2,1-5H3,(H,36,37)/t20-,21-,23-,27+,28?/m0/s1
InChIKeyVXVXMDQCCWXOFO-FUQHYGOESA-N
MW574.75 g/mol
LogP4.21
Rot. Bonds5

About (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 58620083) has the molecular formula C33H43FN6O2 and a molecular weight of 574.75 g/mol. Its IUPAC name is (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
PubChem CID58620083
Molecular FormulaC33H43FN6O2
Molecular Weight574.75 g/mol
Exact Mass574.34
IUPAC Name(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESC[C@@H]1C(/N=C(/Nc2ccc3c(=O)n(CCc4ccc(F)cc4)c(=O)n(C)c3c2)N2CCN[C@@H](C)C2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C33H43FN6O2/c1-20-19-39(15-13-35-20)31(37-28-17-23-16-27(21(28)2)33(23,3)4)36-25-10-11-26-29(18-25)38(5)32(42)40(30(26)41)14-12-22-6-8-24(34)9-7-22/h6-11,18,20-21,23,27-28,35H,12-17,19H2,1-5H3,(H,36,37)/t20-,21-,23-,27+,28?/m0/s1
InChIKeyVXVXMDQCCWXOFO-FUQHYGOESA-N
XLogP4.21
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.75
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The IUPAC name of (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 58620083) is (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.
What is the SMILES notation for (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The canonical SMILES for (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is C[C@@H]1C(/N=C(/Nc2ccc3c(=O)n(CCc4ccc(F)cc4)c(=O)n(C)c3c2)N2CCN[C@@H](C)C2)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The InChIKey is VXVXMDQCCWXOFO-FUQHYGOESA-N. The full InChI is InChI=1S/C33H43FN6O2/c1-20-19-39(15-13-35-20)31(37-28-17-23-16-27(21(28)2)33(23,3)4)36-25-10-11-26-29(18-25)38(5)32(42)40(30(26)41)14-12-22-6-8-24(34)9-7-22/h6-11,18,20-21,23,27-28,35H,12-17,19H2,1-5H3,(H,36,37)/t20-,21-,23-,27+,28?/m0/s1.
What are the key properties of (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 574.75 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 58620083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).