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

C34H45FN6O2 — CID 58620038

IUPAC(3R,5S)-N-[3-[(2S)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESC[C@@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n([C@H](CO)Cc4ccc(F)cc4)cnc3c2)N2C[C@@H](C)N[C@@H](C)C2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C34H45FN6O2/c1-20-16-40(17-21(2)37-20)33(39-30-14-24-13-29(22(30)3)34(24,4)5)38-26-10-11-28-31(15-26)36-19-41(32(28)43)27(18-42)12-23-6-8-25(35)9-7-23/h6-11,15,19-22,24,27,29-30,37,42H,12-14,16-18H2,1-5H3,(H,38,39)/t20-,21+,22-,24-,27-,29+,30-/m0/s1
InChIKeyCJMZCRBNGPXIEB-XEUGSHTJSA-N
MW588.77 g/mol
LogP4.83
Rot. Bonds6

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

(3R,5S)-N-[3-[(2S)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 58620038) has the molecular formula C34H45FN6O2 and a molecular weight of 588.77 g/mol. Its IUPAC name is (3R,5S)-N-[3-[(2S)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name(3R,5S)-N-[3-[(2S)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
PubChem CID58620038
Molecular FormulaC34H45FN6O2
Molecular Weight588.77 g/mol
Exact Mass588.36
IUPAC Name(3R,5S)-N-[3-[(2S)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESC[C@@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n([C@H](CO)Cc4ccc(F)cc4)cnc3c2)N2C[C@@H](C)N[C@@H](C)C2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C34H45FN6O2/c1-20-16-40(17-21(2)37-20)33(39-30-14-24-13-29(22(30)3)34(24,4)5)38-26-10-11-28-31(15-26)36-19-41(32(28)43)27(18-42)12-23-6-8-25(35)9-7-23/h6-11,15,19-22,24,27,29-30,37,42H,12-14,16-18H2,1-5H3,(H,38,39)/t20-,21+,22-,24-,27-,29+,30-/m0/s1
InChIKeyCJMZCRBNGPXIEB-XEUGSHTJSA-N
XLogP4.83
TPSA94.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.77
LogP ≤ 54.83
H-Bond Donors ≤ 53
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 (3R,5S)-N-[3-[(2S)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The IUPAC name of (3R,5S)-N-[3-[(2S)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 58620038) is (3R,5S)-N-[3-[(2S)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.
What is the SMILES notation for (3R,5S)-N-[3-[(2S)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The canonical SMILES for (3R,5S)-N-[3-[(2S)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is C[C@@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n([C@H](CO)Cc4ccc(F)cc4)cnc3c2)N2C[C@@H](C)N[C@@H](C)C2)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (3R,5S)-N-[3-[(2S)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The InChIKey is CJMZCRBNGPXIEB-XEUGSHTJSA-N. The full InChI is InChI=1S/C34H45FN6O2/c1-20-16-40(17-21(2)37-20)33(39-30-14-24-13-29(22(30)3)34(24,4)5)38-26-10-11-28-31(15-26)36-19-41(32(28)43)27(18-42)12-23-6-8-25(35)9-7-23/h6-11,15,19-22,24,27,29-30,37,42H,12-14,16-18H2,1-5H3,(H,38,39)/t20-,21+,22-,24-,27-,29+,30-/m0/s1.
What are the key properties of (3R,5S)-N-[3-[(2S)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
(3R,5S)-N-[3-[(2S)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 588.77 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[3-[(2S)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 58620038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).