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

C36H45Cl2N7O3 — CID 69206611

IUPACN-[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
SMILESCC(=O)N1CCN(c2nc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CC(O)C4)ccc3c(=O)n2CCc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C36H45Cl2N7O3/c1-21-28-16-24(36(28,3)4)17-30(21)40-34(44-19-26(47)20-44)39-25-8-9-27-31(18-25)41-35(43-14-12-42(13-15-43)22(2)46)45(33(27)48)11-10-23-6-5-7-29(37)32(23)38/h5-9,18,21,24,26,28,30,47H,10-17,19-20H2,1-4H3,(H,39,40)/t21-,24-,28+,30-/m0/s1
InChIKeyDINRMKNNVZTNTQ-ZKMOWHLGSA-N
MW694.71 g/mol
LogP5.13
Rot. Bonds6

About 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

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 (PubChem CID 69206611) has the molecular formula C36H45Cl2N7O3 and a molecular weight of 694.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID69206611
Molecular FormulaC36H45Cl2N7O3
Molecular Weight694.71 g/mol
Exact Mass693.30
IUPAC NameN-[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
SMILESCC(=O)N1CCN(c2nc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CC(O)C4)ccc3c(=O)n2CCc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C36H45Cl2N7O3/c1-21-28-16-24(36(28,3)4)17-30(21)40-34(44-19-26(47)20-44)39-25-8-9-27-31(18-25)41-35(43-14-12-42(13-15-43)22(2)46)45(33(27)48)11-10-23-6-5-7-29(37)32(23)38/h5-9,18,21,24,26,28,30,47H,10-17,19-20H2,1-4H3,(H,39,40)/t21-,24-,28+,30-/m0/s1
InChIKeyDINRMKNNVZTNTQ-ZKMOWHLGSA-N
XLogP5.13
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.71
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCN(c2nc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CC(O)C4)ccc3c(=O)n2CCc2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 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?
The InChIKey is DINRMKNNVZTNTQ-ZKMOWHLGSA-N. The full InChI is InChI=1S/C36H45Cl2N7O3/c1-21-28-16-24(36(28,3)4)17-30(21)40-34(44-19-26(47)20-44)39-25-8-9-27-31(18-25)41-35(43-14-12-42(13-15-43)22(2)46)45(33(27)48)11-10-23-6-5-7-29(37)32(23)38/h5-9,18,21,24,26,28,30,47H,10-17,19-20H2,1-4H3,(H,39,40)/t21-,24-,28+,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 694.71 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69206611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).