(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

C32H39Cl2N5O3 — CID 59291032

IUPAC(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
SMILESC[C@@H]1C(/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)cnc3c2)N2C[C@H](O)C[C@@H]2CO)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C32H39Cl2N5O3/c1-18-26-10-20(32(26,2)3)11-28(18)37-31(39-15-24(41)14-23(39)16-40)36-22-6-7-25-29(13-22)35-17-38(30(25)42)9-8-19-4-5-21(33)12-27(19)34/h4-7,12-13,17-18,20,23-24,26,28,40-41H,8-11,14-16H2,1-3H3,(H,36,37)/t18-,20-,23+,24+,26+,28?/m0/s1
InChIKeyAZYDJNHPEMKEJH-HCEXFJHCSA-N
MW612.60 g/mol
LogP5.21
Rot. Bonds6

About (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

(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 (PubChem CID 59291032) has the molecular formula C32H39Cl2N5O3 and a molecular weight of 612.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59291032
Molecular FormulaC32H39Cl2N5O3
Molecular Weight612.60 g/mol
Exact Mass611.24
IUPAC Name(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
SMILESC[C@@H]1C(/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)cnc3c2)N2C[C@H](O)C[C@@H]2CO)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C32H39Cl2N5O3/c1-18-26-10-20(32(26,2)3)11-28(18)37-31(39-15-24(41)14-23(39)16-40)36-22-6-7-25-29(13-22)35-17-38(30(25)42)9-8-19-4-5-21(33)12-27(19)34/h4-7,12-13,17-18,20,23-24,26,28,40-41H,8-11,14-16H2,1-3H3,(H,36,37)/t18-,20-,23+,24+,26+,28?/m0/s1
InChIKeyAZYDJNHPEMKEJH-HCEXFJHCSA-N
XLogP5.21
TPSA102.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.60
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
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
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
(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
(4S)-N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboximidamide
CID 70899846
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
(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)-N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 69211550
(2S)-N-[3-[2-(2-fluoro-3-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-(hydroxymethyl)-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrrolidine-1-carboximidamide
CID 69206636

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C(/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)cnc3c2)N2C[C@H](O)C[C@@H]2CO)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (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?
The InChIKey is AZYDJNHPEMKEJH-HCEXFJHCSA-N. The full InChI is InChI=1S/C32H39Cl2N5O3/c1-18-26-10-20(32(26,2)3)11-28(18)37-31(39-15-24(41)14-23(39)16-40)36-22-6-7-25-29(13-22)35-17-38(30(25)42)9-8-19-4-5-21(33)12-27(19)34/h4-7,12-13,17-18,20,23-24,26,28,40-41H,8-11,14-16H2,1-3H3,(H,36,37)/t18-,20-,23+,24+,26+,28?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 612.60 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59291032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).