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

C38H52FN7O2 — CID 68637737

IUPAC(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,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(CCc4ccc(F)cc4)c(CN4CCCC(O)C4)nc3c2)N2CCN[C@@H](C)C2)C[C@@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C38H52FN7O2/c1-24-21-45(17-14-40-24)37(43-33-19-27-18-32(25(33)2)38(27,3)4)41-29-11-12-31-34(20-29)42-35(23-44-15-5-6-30(47)22-44)46(36(31)48)16-13-26-7-9-28(39)10-8-26/h7-12,20,24-25,27,30,32-33,40,47H,5-6,13-19,21-23H2,1-4H3,(H,41,43)/t24-,25+,27-,30?,32-,33-/m0/s1
InChIKeyMAXVVDKIXMUTEZ-PKMHQIQVSA-N
MW657.88 g/mol
LogP4.87
Rot. Bonds7

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

(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 68637737) has the molecular formula C38H52FN7O2 and a molecular weight of 657.88 g/mol. Its IUPAC name is (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,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]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
PubChem CID68637737
Molecular FormulaC38H52FN7O2
Molecular Weight657.88 g/mol
Exact Mass657.42
IUPAC Name(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,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(CCc4ccc(F)cc4)c(CN4CCCC(O)C4)nc3c2)N2CCN[C@@H](C)C2)C[C@@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C38H52FN7O2/c1-24-21-45(17-14-40-24)37(43-33-19-27-18-32(25(33)2)38(27,3)4)41-29-11-12-31-34(20-29)42-35(23-44-15-5-6-30(47)22-44)46(36(31)48)16-13-26-7-9-28(39)10-8-26/h7-12,20,24-25,27,30,32-33,40,47H,5-6,13-19,21-23H2,1-4H3,(H,41,43)/t24-,25+,27-,30?,32-,33-/m0/s1
InChIKeyMAXVVDKIXMUTEZ-PKMHQIQVSA-N
XLogP4.87
TPSA98.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.88
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,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]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 68637737) is (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,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]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,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]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,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(CCc4ccc(F)cc4)c(CN4CCCC(O)C4)nc3c2)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]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The InChIKey is MAXVVDKIXMUTEZ-PKMHQIQVSA-N. The full InChI is InChI=1S/C38H52FN7O2/c1-24-21-45(17-14-40-24)37(43-33-19-27-18-32(25(33)2)38(27,3)4)41-29-11-12-31-34(20-29)42-35(23-44-15-5-6-30(47)22-44)46(36(31)48)16-13-26-7-9-28(39)10-8-26/h7-12,20,24-25,27,30,32-33,40,47H,5-6,13-19,21-23H2,1-4H3,(H,41,43)/t24-,25+,27-,30?,32-,33-/m0/s1.
What are the key properties of (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 657.88 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 68637737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).