N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide

C30H35Cl2N5O2 — CID 59710183

IUPACN-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide
SMILESC[C@@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)cnc3c2)N2CC(O)C2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C30H35Cl2N5O2/c1-17-24-10-19(30(24,2)3)11-26(17)35-29(37-14-22(38)15-37)34-21-6-7-23-27(13-21)33-16-36(28(23)39)9-8-18-4-5-20(31)12-25(18)32/h4-7,12-13,16-17,19,22,24,26,38H,8-11,14-15H2,1-3H3,(H,34,35)/t17-,19-,24+,26-/m0/s1
InChIKeyYDUDBBVPDOCKBS-LIVLBOSSSA-N
MW568.55 g/mol
LogP5.46
Rot. Bonds5

About N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide

N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide (PubChem CID 59710183) has the molecular formula C30H35Cl2N5O2 and a molecular weight of 568.55 g/mol. Its IUPAC name is N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide
PubChem CID59710183
Molecular FormulaC30H35Cl2N5O2
Molecular Weight568.55 g/mol
Exact Mass567.22
IUPAC NameN-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide
SMILESC[C@@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)cnc3c2)N2CC(O)C2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C30H35Cl2N5O2/c1-17-24-10-19(30(24,2)3)11-26(17)35-29(37-14-22(38)15-37)34-21-6-7-23-27(13-21)33-16-36(28(23)39)9-8-18-4-5-20(31)12-25(18)32/h4-7,12-13,16-17,19,22,24,26,38H,8-11,14-15H2,1-3H3,(H,34,35)/t17-,19-,24+,26-/m0/s1
InChIKeyYDUDBBVPDOCKBS-LIVLBOSSSA-N
XLogP5.46
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.55
LogP ≤ 55.46
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'}

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Related Compounds

(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
(2R,4R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-4-hydroxy-2-(hydroxymethyl)-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-1-carboximidamide
CID 59291032
N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-4-phenyl-N'-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 70950079
N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide
CID 59710409
4-benzyl-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide
CID 59710188
(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-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(hydroxymethyl)piperidin-1-yl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide
CID 69209455
(2S,6R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2,6-dimethyl-N'-[(1R,2R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide
CID 69057563
(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
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,5S)-4-cyano-N-[3-[2-(2-fluoro-4-methoxyphenyl)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 21027501

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide?
The IUPAC name of N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide (CID 59710183) is N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide.
What is the SMILES notation for N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide?
The canonical SMILES for N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide is C[C@@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)cnc3c2)N2CC(O)C2)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide?
The InChIKey is YDUDBBVPDOCKBS-LIVLBOSSSA-N. The full InChI is InChI=1S/C30H35Cl2N5O2/c1-17-24-10-19(30(24,2)3)11-26(17)35-29(37-14-22(38)15-37)34-21-6-7-23-27(13-21)33-16-36(28(23)39)9-8-18-4-5-20(31)12-25(18)32/h4-7,12-13,16-17,19,22,24,26,38H,8-11,14-15H2,1-3H3,(H,34,35)/t17-,19-,24+,26-/m0/s1.
What are the key properties of N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide?
N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide has a molecular weight of 568.55 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide is sourced from PubChem (CID 59710183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).