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

C34H45BrN6O — CID 68686329

IUPAC(3S,5R)-N-[3-[(2R)-1-(4-bromophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-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([C@H](C)Cc4ccc(Br)cc4)cnc3c2)N2C[C@@H](C)N[C@@H](C)C2)C[C@@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C34H45BrN6O/c1-20-17-40(18-21(2)37-20)33(39-30-15-25-14-29(23(30)4)34(25,5)6)38-27-11-12-28-31(16-27)36-19-41(32(28)42)22(3)13-24-7-9-26(35)10-8-24/h7-12,16,19-23,25,29-30,37H,13-15,17-18H2,1-6H3,(H,38,39)/t20-,21+,22-,23-,25+,29+,30+/m1/s1
InChIKeyRRTMTQDUKHFSTE-QRYRMHBFSA-N
MW633.68 g/mol
LogP6.48
Rot. Bonds5

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

(3S,5R)-N-[3-[(2R)-1-(4-bromophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 68686329) has the molecular formula C34H45BrN6O and a molecular weight of 633.68 g/mol. Its IUPAC name is (3S,5R)-N-[3-[(2R)-1-(4-bromophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name(3S,5R)-N-[3-[(2R)-1-(4-bromophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
PubChem CID68686329
Molecular FormulaC34H45BrN6O
Molecular Weight633.68 g/mol
Exact Mass632.28
IUPAC Name(3S,5R)-N-[3-[(2R)-1-(4-bromophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-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([C@H](C)Cc4ccc(Br)cc4)cnc3c2)N2C[C@@H](C)N[C@@H](C)C2)C[C@@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C34H45BrN6O/c1-20-17-40(18-21(2)37-20)33(39-30-15-25-14-29(23(30)4)34(25,5)6)38-27-11-12-28-31(16-27)36-19-41(32(28)42)22(3)13-24-7-9-26(35)10-8-24/h7-12,16,19-23,25,29-30,37H,13-15,17-18H2,1-6H3,(H,38,39)/t20-,21+,22-,23-,25+,29+,30+/m1/s1
InChIKeyRRTMTQDUKHFSTE-QRYRMHBFSA-N
XLogP6.48
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.68
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,5S)-N-[3-[(2R)-1-(2,4-dichlorophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 70897696
(3S,5S)-N-[3-[(2R)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 59710245
(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
(3S,5R)-N-[3-[(2S)-1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 68636591
(3S,5R)-N-[3-[2-(3,4-dichlorophenyl)ethyl]-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 59710289
N-[3-[1-(2-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide
CID 22174917
(3S,5R)-N-[3-[(2S)-1-(2-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 68636587
(3R,5S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 70819649
N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide
CID 22174921
3-amino-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide
CID 68593460
(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 68635721
N-[3-[1-(2,4-difluorophenyl)-3-fluoropropan-2-yl]-4-oxoquinazolin-7-yl]-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 142834234

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[3-[(2R)-1-(4-bromophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The IUPAC name of (3S,5R)-N-[3-[(2R)-1-(4-bromophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 68686329) is (3S,5R)-N-[3-[(2R)-1-(4-bromophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-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,5R)-N-[3-[(2R)-1-(4-bromophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The canonical SMILES for (3S,5R)-N-[3-[(2R)-1-(4-bromophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-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([C@H](C)Cc4ccc(Br)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 (3S,5R)-N-[3-[(2R)-1-(4-bromophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The InChIKey is RRTMTQDUKHFSTE-QRYRMHBFSA-N. The full InChI is InChI=1S/C34H45BrN6O/c1-20-17-40(18-21(2)37-20)33(39-30-15-25-14-29(23(30)4)34(25,5)6)38-27-11-12-28-31(16-27)36-19-41(32(28)42)22(3)13-24-7-9-26(35)10-8-24/h7-12,16,19-23,25,29-30,37H,13-15,17-18H2,1-6H3,(H,38,39)/t20-,21+,22-,23-,25+,29+,30+/m1/s1.
What are the key properties of (3S,5R)-N-[3-[(2R)-1-(4-bromophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
(3S,5R)-N-[3-[(2R)-1-(4-bromophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 633.68 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[3-[(2R)-1-(4-bromophenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 68686329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).