N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidamide

C34H40FN7O — CID 59291016

IUPACN-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidamide
SMILESCc1ccc(CCn2cnc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CCc5nc[nH]c5C4)ccc3c2=O)c(F)c1
InChIInChI=1S/C34H40FN7O/c1-20-5-6-22(27(35)13-20)9-11-42-19-38-30-16-24(7-8-25(30)32(42)43)39-33(41-12-10-28-31(17-41)37-18-36-28)40-29-15-23-14-26(21(29)2)34(23,3)4/h5-8,13,16,18-19,21,23,26,29H,9-12,14-15,17H2,1-4H3,(H,36,37)(H,39,40)/t21-,23-,26+,29-/m0/s1
InChIKeyCZLQZNGAYYGSNB-WCCOWCBDSA-N
MW581.74 g/mol
LogP5.71
Rot. Bonds5

About N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidamide

N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidamide (PubChem CID 59291016) has the molecular formula C34H40FN7O and a molecular weight of 581.74 g/mol. Its IUPAC name is N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidamide.

Molecular Properties

Compound NameN-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidamide
PubChem CID59291016
Molecular FormulaC34H40FN7O
Molecular Weight581.74 g/mol
Exact Mass581.33
IUPAC NameN-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidamide
SMILESCc1ccc(CCn2cnc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CCc5nc[nH]c5C4)ccc3c2=O)c(F)c1
InChIInChI=1S/C34H40FN7O/c1-20-5-6-22(27(35)13-20)9-11-42-19-38-30-16-24(7-8-25(30)32(42)43)39-33(41-12-10-28-31(17-41)37-18-36-28)40-29-15-23-14-26(21(29)2)34(23,3)4/h5-8,13,16,18-19,21,23,26,29H,9-12,14-15,17H2,1-4H3,(H,36,37)(H,39,40)/t21-,23-,26+,29-/m0/s1
InChIKeyCZLQZNGAYYGSNB-WCCOWCBDSA-N
XLogP5.71
TPSA91.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 55.71
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 N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidamide with MolForge

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Related Compounds

(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
(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-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea
CID 59710189
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
N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-4-(3-methoxypropyl)-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 59710260
(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
(3S)-3-tert-butyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 69061595
N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-4-pentan-3-yl-N'-[(1R,2R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 68594130
(2S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide
CID 70899889
(8aS)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-8a-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide
CID 143055476
(3S,5R)-4-cyano-N-[3-[2-(2-fluoro-4-methoxyphenyl)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 59710280
(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-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidamide?
The IUPAC name of N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidamide (CID 59291016) is N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidamide.
What is the SMILES notation for N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidamide?
The canonical SMILES for N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidamide is Cc1ccc(CCn2cnc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CCc5nc[nH]c5C4)ccc3c2=O)c(F)c1.
What is the InChIKey of N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidamide?
The InChIKey is CZLQZNGAYYGSNB-WCCOWCBDSA-N. The full InChI is InChI=1S/C34H40FN7O/c1-20-5-6-22(27(35)13-20)9-11-42-19-38-30-16-24(7-8-25(30)32(42)43)39-33(41-12-10-28-31(17-41)37-18-36-28)40-29-15-23-14-26(21(29)2)34(23,3)4/h5-8,13,16,18-19,21,23,26,29H,9-12,14-15,17H2,1-4H3,(H,36,37)(H,39,40)/t21-,23-,26+,29-/m0/s1.
What are the key properties of N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidamide?
N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidamide has a molecular weight of 581.74 g/mol, XLogP of 5.71, 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-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboximidamide is sourced from PubChem (CID 59291016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).