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

C38H50Cl2N6O2 — CID 59290969

IUPACN-[3-[2-(2,4-dichlorophenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide
SMILESCC1CC(C)CN(/C(=N\C2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)c(N4CCOCC4)nc3c2)C1
InChIInChI=1S/C38H50Cl2N6O2/c1-23-16-24(2)22-45(21-23)36(42-33-18-27-17-31(25(33)3)38(27,4)5)41-29-8-9-30-34(20-29)43-37(44-12-14-48-15-13-44)46(35(30)47)11-10-26-6-7-28(39)19-32(26)40/h6-9,19-20,23-25,27,31,33H,10-18,21-22H2,1-5H3,(H,41,42)/t23?,24?,25-,27-,31+,33?/m0/s1
InChIKeyVDFJNCVHYQEWDD-NQGULFSYSA-N
MW693.76 g/mol
LogP7.60
Rot. Bonds6

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

N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide (PubChem CID 59290969) has the molecular formula C38H50Cl2N6O2 and a molecular weight of 693.76 g/mol. Its IUPAC name is N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-[2-(2,4-dichlorophenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide
PubChem CID59290969
Molecular FormulaC38H50Cl2N6O2
Molecular Weight693.76 g/mol
Exact Mass692.34
IUPAC NameN-[3-[2-(2,4-dichlorophenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide
SMILESCC1CC(C)CN(/C(=N\C2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)c(N4CCOCC4)nc3c2)C1
InChIInChI=1S/C38H50Cl2N6O2/c1-23-16-24(2)22-45(21-23)36(42-33-18-27-17-31(25(33)3)38(27,4)5)41-29-8-9-30-34(20-29)43-37(44-12-14-48-15-13-44)46(35(30)47)11-10-26-6-7-28(39)19-32(26)40/h6-9,19-20,23-25,27,31,33H,10-18,21-22H2,1-5H3,(H,41,42)/t23?,24?,25-,27-,31+,33?/m0/s1
InChIKeyVDFJNCVHYQEWDD-NQGULFSYSA-N
XLogP7.60
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.76
LogP ≤ 57.60
H-Bond Donors ≤ 51
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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Related Compounds

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
N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-4-methyl-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 70899868
(3S,5R)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 87735404
(3R,5S)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-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 59710396
N-[2-(4-acetylpiperazin-1-yl)-3-[2-(2,3-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 69206611
[[N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-7-yl]-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea
CID 59710281
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
(3S)-N-[2-(cyclopropylamino)-3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 59710230
(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
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
2-[[3-[2-(2,4-dichlorophenyl)ethyl]-7-[[C-(3-methyl-5-oxopiperazin-1-yl)-N-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-4-oxoquinazolin-2-yl]amino]-N-methylacetamide
CID 71100239

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide?
The IUPAC name of N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide (CID 59290969) is N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide.
What is the SMILES notation for N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide?
The canonical SMILES for N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide is CC1CC(C)CN(/C(=N\C2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)c(N4CCOCC4)nc3c2)C1.
What is the InChIKey of N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide?
The InChIKey is VDFJNCVHYQEWDD-NQGULFSYSA-N. The full InChI is InChI=1S/C38H50Cl2N6O2/c1-23-16-24(2)22-45(21-23)36(42-33-18-27-17-31(25(33)3)38(27,4)5)41-29-8-9-30-34(20-29)43-37(44-12-14-48-15-13-44)46(35(30)47)11-10-26-6-7-28(39)19-32(26)40/h6-9,19-20,23-25,27,31,33H,10-18,21-22H2,1-5H3,(H,41,42)/t23?,24?,25-,27-,31+,33?/m0/s1.
What are the key properties of N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide?
N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide has a molecular weight of 693.76 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide is sourced from PubChem (CID 59290969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).